WarningHarmful if swallowed · May cause an allergic skin reaction · Very toxic to aquatic life · Very toxic to aquatic life with long lasting effectsNames and identifiers
- IUPAC name
- phenanthrene
- Synonyms
- Phenanthren, Phenanthracene, Phenanthrin
+ 34 more
Ravatite, Phenantrin, DTXSID6024254, NSC-26256, 448J8E5BST, (3)HELICENE, DTXCID904254, CHEBI:28851, NSC26256, RefChem:6480, 201-581-5, 695-039-9, MFCD00001168, CHEMBL46730, Phenanthren [German], CAS-85-01-8, Phenanthrene, pure, PEY, CCRIS 1233, HSDB 2166, EINECS 201-581-5, NSC 26256, UNII-448J8E5BST, AI3-00790, 9-Phenanthrene, phenanthrene-ring, Phenanthrene-13C2, Phenanthrene, 98%, Coal tar pitch volatiles: phenanthrene, Phenanthrene (Standard), PHENANTHRENE [MI], 9,10-Dehydrophenanthrene, bmse000560, PHENANTHRENE [HSDB]
- Molecular formula
- C14H10
- Empirical formula
- C7H5
- Molecular weight
- 178.23 g/mol
- Exact mass
- 178.07825
- CAS number
- 85-01-8
- PubChem CID
- 995
- Canonical SMILES
- C1=CC=C2C(=C1)C=CC3=CC=CC=C32
- Isomeric SMILES
- C1=CC=C2C(=C1)C=CC3=CC=CC=C32
- InChI
- InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
- InChIKey
- YNPNZTXNASCQKK-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
TemperaturePressureDensity
- Appearance
- Colorless, shining crystals[4]
4 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – Phenanthrene appears as colorless monoclinic crystals with a faint aromatic odor. Solutions exhibit a blue fluorescence. (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. – Other Solid [2] EPA Chemical Data Reporting (CDR) – Colorless monoclinic crystals with a faint aromatic odor. Solutions exhibit a blue fluorescence. [3] Occupational Safety and Health Administration (OSHA) –shown Colorless, shining crystals [4] 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. 1055 - Odor
- Faint aromatic odor[4]
- Melting point
- 99.24 °C[5]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source 100 °C 212 °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. 100 °C 212 °F [3] Occupational Safety and Health Administration (OSHA) 99.2 °Cshown 99.24 °C [5] PAC Chemical Database, U.S. Department of Energy - Boiling point
- 340 °C @760 [mmHg][5]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source 339 °C 642 °F at 760 mmHg (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. 339 °C 642 °F [3] Occupational Safety and Health Administration (OSHA) 340 °Cshown 340 °C @760 [mm Hg] [5] PAC Chemical Database, U.S. Department of Energy - Density
- 1.025 (NTP, 1992) - Denser than water[1]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source –shown 1.025 (NTP, 1992) - Denser than water [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. – 1.025 [3] Occupational Safety and Health Administration (OSHA) – 0.9800 @ 4°C [5] PAC Chemical Database, U.S. Department of Energy - Solubility in water
- In water, 1.15 mg/L at 25 °C[4]
4 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – less than 1 mg/mL at 79 °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, 1.10 mg/L at 25 deg (average of 14 measured values) [4] 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. 990 –shown In water, 1.15 mg/L at 25 °C [4] Hazardous Substances Data Bank (HSDB)cites Schwarz FP; J Chem Eng Data 22: 273-7 (1977) – In water, 1.6 mg/L at 15 °C; 0.42 mg/L at 8.5 °C; 0.82 mg/L at 21 °C; 1.3 mg/L at 30 °C; In seawater: 0.6 mg/L at 22 °C [4] Hazardous Substances Data Bank (HSDB)cites Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. 1756 - log P
- log Kow = 4.46[4]
- Vapor pressure
- 1.21 × 10⁻⁴ mmHg at 25 °C[4]
2 values
Sources disagree; from Hazardous Substances Data Bank (HSDB), the most authoritative.
Value As written Source 1 mmHg 1 mmHg at 68 °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. 0.000121 mmHgshown 1.21X10-4 mm Hg at 25 °C [4] Hazardous Substances Data Bank (HSDB)cites Sonnefeld WJ et al; Res Rev 85: 29-42 (1983) - Flash point
- 171 °C (340 °F) open cup[4]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source 171 °C 340 °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. 171 °Cshown 171 °C (340 °F) open cup [4] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-96 171 °C 340 °F [3] Occupational Safety and Health Administration (OSHA)
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
- 14
- Rings
- 3
- Aromatic rings
- 3
- Fraction sp³ carbons (Fsp3)
- 0
- H-bond donors
- 0
- H-bond acceptors
- 0
- Rotatable bonds
- 0
- TPSA (Ų)
- 0
- Formal charge
- 0
- XLogP3
- 4.5 PubChem
- Complexity
- 174 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C2v of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C94.34%
- H5.66%
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
- 3.99 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -4.2 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.2 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 178.23
- log P ≤ 5 (Crippen): 3.99
- 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: 612 company reports to ECHA. Source [6].
- Harmful or irritant
- Environmental hazard
- H302Harmful if swallowed (99.5% of reports)
- H317May cause an allergic skin reaction (17.2% of reports)
- H400Very toxic to aquatic life (20.4% of reports)
- H410Very toxic to aquatic life with long lasting effects (19.3% of reports)
Precautionary statements: P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, P501
View all classifications (4)
- [6] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.2% (1 of 612) of reports.
- [6] European Chemicals Agency (ECHA) · 612 reports · WarningH302, H317, H400, H410
- [6] European Chemicals Agency (ECHA) · WarningH302, H315, H319, H335, H410
- [4] Hazardous Substances Data Bank (HSDB) · WarningH302, H400, H410
Exposure limits
- PEL-TWA (8-Hour Time Weighted Average): 0.2 mg/m³ as Coal tar pitch volatiles (benzene soluble fraction)[3]
- REL-TWA (Time Weighted Average): 0.1 mg/m³ (cyclohexane-extractable fraction)[3]
- TLV: For more Threshold Limit Values (TLV) (Complete) data for Phenanthrene (6 total), please visit the HSDB record page.[4]
- TLV-TWA (Time Weighted Average): 0.2 mg/m³ (benzene-soluble aerosol) [1984][3]
- IDLH: NIOSH considers coal tar pitch volatiles to be potential occupational carcinogens. (coal tar pitch volatiles)[4]
First aid
- Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
Storage
- Keep container tightly closed in a dry and well-ventilated place. Handle and store under inert gas.[4]
Incompatibilities
Safety data sheets on the supplier’s page: Sigma-Aldrich, VladaChem, Enamine.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
- 1H NMRHuman Metabolome Database (HMDB) (JEOL · 400 MHz · CDCl3) · SpectraBase (BRUKER AC-300)
- 13C NMRHuman Metabolome Database (HMDB) (Varian · 25.16 MHz · CDCl3) · SpectraBase
- GC-MSMassBank Europe (Bruker 450 GC coupled to maXis Impact · GC-APCI-QTOF · POSITIVE) · MassBank Europe (Bruker 450 GC coupled to maXis Impact · GC-APCI-QTOF · POSITIVE) · MassBank Europe (Bruker 450 GC coupled to maXis Impact · GC-APCI-QTOF · POSITIVE) · MassBank Europe (Bruker 450 GC coupled to maXis Impact · GC-APCI-QTOF · POSITIVE) · MassBank Europe (Bruker 450 GC coupled to maXis Impact · GC-APCI-QTOF · POSITIVE) · MassBank Europe (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies · GC-EI-TOF · POSITIVE)
- Other MSHazardous Substances Data Bank (HSDB) · MassBank Europe (VARIAN MAT-44 · EI-B · POSITIVE) · MassBank Europe (JEOL JMS-01-SG-2 · EI-B · POSITIVE) · MassBank Europe (JEOL JMS-D-3000 · EI-B · POSITIVE) · MassBank Europe (HITACHI M-80 · EI-B · POSITIVE) · MassBank Europe (HITACHI M-80A · EI-B · POSITIVE)
- UVHazardous Substances Data Bank (HSDB)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (NUJOL MULL)
- ATR-IRSpectraBase
- Near IRSpectraBase (BRUKER IFS 88 · NIR Spectrometer= INSTRUMENT PARAMETERS=INST=BRUKER,RSN=19854,REO=2,CNM=HEI,ZFF=2)
- Vapor Phase IRSpectraBase (DIGILAB FTS-14 · Vapor Phase)
- RamanSpectraBase
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]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
- [4]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [5]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
- [6]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [7]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [8]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [9]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [10]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [11]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [12]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.