Pyrene

Athanor · official

C₁₆H₁₀ · 202.25 g/mol

Also called benzo[def]phenanthrene, PAH

Rings Aromatics

Open in Athanor

Drawn from its SMILES with RDKit

WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation · Very toxic to aquatic life · Very toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name: pyrene
Synonyms: benzo[def]phenanthrene, PAH, Benzo[def]phenanthrene
+ 36 more
Pyren, beta-Pyrene, Benzo(def)phenanthrene, DTXSID3024289, NSC 17534, 9E0T7WFW93, CHEBI:39106, AI3-23977, NSC-17534, NSC-66449, DTXCID804289, NSC17534, RefChem:6184, benzo(d,e,f)phenanthrene, 204-927-3, .beta.-Pyrene, PYRENE (purity), Pyrene-13C6, MFCD00004136, CHEMBL279564, Coal tar pitch volatiles:pyrene, NCGC00090910-03, Pyren [German], CCRIS 1256, HSDB 4023, Pyrene[def]phenanthrene, EINECS 204-927-3, Pyrene; Benzo[def]phenanthrene; NSC 17534; NSC 66449, UNII-9E0T7WFW93, Pyrene, Powder, Coal tar pitch volatiles: pyrene, Pyren(GERMAN), Pyrene, 98%, PYRENE, REAG, Pyrene standard solution, PYRENE [HSDB]
Molecular formula: C₁₆H₁₀
Empirical formula: C₈H₅
Molecular weight: 202.25 g/mol
Exact mass: 202.07825
CAS number: 129-00-0
PubChem CID: 31423
Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
Isomeric SMILES: C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
InChI: InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
InChIKey: BBEAQIROQSPTKN-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Colorless solid (tetracene impurities give yellow color)[5]
5 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Pyrene is a colorless solid, solid and solutions have a slight blue fluorescence. Used in biochemical research. (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
– Other Solid; Dry Powder [2] EPA Chemical Data Reporting (CDR)
– PALE YELLOW OR COLOURLESS SOLID IN VARIOUS FORMS. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless solid, solid and solutions have a slight blue fluorescence. [4] Occupational Safety and Health Administration (OSHA)
–shown Colorless solid (tetracene impurities give yellow color) [5] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 1151
Melting point: 150.62 °C[6]
4 values
2 of 4 sources agree on it (most common value).
Value As written Source
156 °C 313 °F (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
151 °C 151 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
156 °C 313 °F [4] Occupational Safety and Health Administration (OSHA)
150.6 °Cshown 150.62 °C [6] PAC Chemical Database, U.S. Department of Energy
Boiling point: 404 °C[3]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
404 °C 759 °F at 760 mmHg (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
404 °Cshown 404 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
404 °C 759 °F [4] Occupational Safety and Health Administration (OSHA)
404 °C 404 °C @760 [mm Hg] [6] PAC Chemical Database, U.S. Department of Energy
Density: 1.271 @ 23°C[6]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
– 1.27 at 73.4 °F (EPA, 1998) - Denser than water [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
– 1.27 g/cm³ [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 1.27 at 73.4 °F [4] Occupational Safety and Health Administration (OSHA)
–shown 1.271 @ 23°C [6] PAC Chemical Database, U.S. Department of Energy
Solubility in water: Solubility in water, mg/l at 25 °C: 0.135[3]
6 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– less than 1 mg/mL at 72 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– In water, 0.135 mg/L at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites Miller MM et al; Environ Sci Technol 19: 522-9 (1985)
– In water, median of 19 measured values from literature: 0.135 mg/L at 24-25 °C (average: 0.128 mg/L) [5] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 1083
– Soluble in carbon disulfide, ligroin [5] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5: 4660
– Partially soluble in organic solvents [5] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 1151
–shown Solubility in water, mg/l at 25 °C: 0.135 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
log P: 4.88[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = 4.88 [5] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 137
–shown 4.88 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: 6.90 mmHg at 220.8 °C (429.4 °F, NTP 1992)[1]
3 values
Sources disagree; from CAMEO Chemicals, the most authoritative.
Value As written Source
2.6 mmHg 2.6 mmHg at 392.7 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
6.9 mmHgshown 6.90 mmHg at 429.4 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
0.0000045 mmHg 4.5X10-6 mm Hg at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites Sonnefeld WJ et al; Anal Chem 55: 275-80 (1983)
1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
Flash point: >200.0 °C (>392.0 °F)[5]

Value	As written	Source
–	Pyrene is a colorless solid, solid and solutions have a slight blue fluorescence. Used in biochemical research. (EPA, 1998)	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
–	Other Solid; Dry Powder	[2] EPA Chemical Data Reporting (CDR)
–	PALE YELLOW OR COLOURLESS SOLID IN VARIOUS FORMS.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless solid, solid and solutions have a slight blue fluorescence.	[4] Occupational Safety and Health Administration (OSHA)
–shown	Colorless solid (tetracene impurities give yellow color)	[5] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 1151

Value	As written	Source
156 °C	313 °F (EPA, 1998)	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
151 °C	151 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
156 °C	313 °F	[4] Occupational Safety and Health Administration (OSHA)
150.6 °Cshown	150.62 °C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
404 °C	759 °F at 760 mmHg (EPA, 1998)	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
404 °Cshown	404 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
404 °C	759 °F	[4] Occupational Safety and Health Administration (OSHA)
404 °C	404 °C @760 [mm Hg]	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	1.27 at 73.4 °F (EPA, 1998) - Denser than water	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
–	1.27 g/cm³	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	1.27 at 73.4 °F	[4] Occupational Safety and Health Administration (OSHA)
–shown	1.271 @ 23°C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	less than 1 mg/mL at 72 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	In water, 0.135 mg/L at 25 °C	[5] Hazardous Substances Data Bank (HSDB)cites Miller MM et al; Environ Sci Technol 19: 522-9 (1985)
–	In water, median of 19 measured values from literature: 0.135 mg/L at 24-25 °C (average: 0.128 mg/L)	[5] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 1083
–	Soluble in carbon disulfide, ligroin	[5] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5: 4660
–	Partially soluble in organic solvents	[5] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 1151
–shown	Solubility in water, mg/l at 25 °C: 0.135	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	log Kow = 4.88	[5] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 137
–shown	4.88	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
2.6 mmHg	2.6 mmHg at 392.7 °F	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
6.9 mmHgshown	6.90 mmHg at 429.4 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
0.0000045 mmHg	4.5X10-6 mm Hg at 25 °C	[5] Hazardous Substances Data Bank (HSDB)cites Sonnefeld WJ et al; Anal Chem 55: 275-80 (1983)

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 16
Rings: 4
Aromatic rings: 4
Fraction sp³ carbons (Fsp3): 0
H-bond donors: 0
H-bond acceptors: 0
Rotatable bonds: 0
TPSA (Å²): 0
Formal charge: 0
XLogP3: 4.9 PubChem
Complexity: 217 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: D2h of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C95.02%
H4.98%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 4.58 Crippen (Wildman and Crippen 1999)
log S (water solubility): -4.72 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.44 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 202.26
log P ≤ 5 (Crippen): 4.58
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 0

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 164 company reports to ECHA. Source [7].

Harmful or irritant
Environmental hazard

H315Causes skin irritation (63.4% of reports)
H319Causes serious eye irritation (63.4% of reports)
H335May cause respiratory irritation (63.4% of reports)
H400Very toxic to aquatic life (78.7% of reports)
H410Very toxic to aquatic life with long lasting effects (84.1% of reports)

Precautionary statements: P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

View all classifications (3)

[7] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 13.4% (22 of 164) of reports.
[7] European Chemicals Agency (ECHA) · 164 reports · WarningH315, H319, H335, H400, H410
[5] Hazardous Substances Data Bank (HSDB) · WarningH400, H410

Exposure limits

TLV: For more Threshold Limit Values (TLV) (Complete) data for Pyrene (6 total), please visit the HSDB record page.[5]
IDLH: NIOSH considers coal tar pitch volatiles to be potential occupational carcinogens. (coal tar pitch volatiles)[5]

First aid

Warning: Pyrene is absorbed by the skin. It is a skin irritant, and a suspected mutagen and tumor-causing agent. Signs and Symptoms of Pyrene Exposure: Signs and symptoms of acute exposure to pyrene may result in irritation and burning of the exposed skin, esophageal or gastrointestinal tract, and eyes. Excitation and muscle spasticity may also be noted following acute exposure. Emergency Life-Support Procedures: Acute exposure to pyrene may require decontamination and life support for the victims.[1]
Fresh air, rest.[3]
Remove contaminated clothes. Rinse and then wash skin with water and soap.[3]
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.[3]

Storage

Separated from strong oxidants. Keep in a well-ventilated room.[3]
Keep container tightly closed in a dry and well-ventilated place.[5]
Store in a flammanle materials storage area. ... Store in a cool, dry place.[5]

Incompatibilities

Incompatible materials: Strong oxidizing agents.[5]
Strong oxidizers.[5]

Safety data sheets on the supplier’s page: Clinivex, Alfa Chemistry, Hairui Chemical.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[4]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
[5]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[6]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[7]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[8]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[9]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[10]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[11]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
[12]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[13]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.