Benzophenone
Athanor · official
C13H10O · 182.22 g/mol
IUPAC name: diphenylmethanone
Also called diphenyl ketone, photoinitiator
DangerMay cause cancerNames and identifiers
- IUPAC name
- diphenylmethanone
- Synonyms
- diphenyl ketone, photoinitiator, diphenylmethanone
+ 37 more
Diphenyl ketone, Benzoylbenzene, Methanone, diphenyl-, Phenyl ketone, alpha-Oxoditane, Ketone, diphenyl, Diphenylketone, Benzene, benzoyl-, alpha-Oxodiphenylmethane, Kayacure bp, DTXSID0021961, Adjutan 6016, Caswell No. 081G, FEMA No. 2134, NSC 8077, CCRIS 629, EPA Pesticide Chemical Code 000315, 701M4TTV9O, CHEBI:41308, AI3-00754, NSC-8077, DTXCID101961, RefChem:916948, 204-337-6, diphenyl-methanone, .alpha.-Oxoditane, .alpha.-Oxodiphenylmethane, Diphenyl-methanon, 1dzp, MFCD00003076, CHEMBL90039, NCGC00090787-05, Diphenylmethanone (Benzophenone), CAS-119-61-9, HSDB 6809, WLN: RVR, EINECS 204-337-6
- Molecular formula
- C13H10O
- Empirical formula
- C13H10O
- Molecular weight
- 182.22 g/mol
- Exact mass
- 182.07316
- CAS number
- 119-61-9
- PubChem CID
- 3102
- Canonical SMILES
- C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
- Isomeric SMILES
- C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
- InChI
- InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
- InChIKey
- RWCCWEUUXYIKHB-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
TemperaturePressureDensity
- Appearance
- Rhombic prisms (stable form), monoclinic prisms (labile form), white crystals[5]
5 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – Benzophenone appears as white solid with a flowery odor. May float or sink in water. (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office. – Dry Powder; Liquid; Liquid; Large Crystals; Liquid; Large Crystals; Dry Powder [2] EPA Chemical Data Reporting (CDR) – WHITE CRYSTALS WITH FLOWERY ODOR. [3] ILO-WHO International Chemical Safety Cards (ICSCs) – White solid with flowery odor. [4] Occupational Safety and Health Administration (OSHA) –shown Rhombic prisms (stable form), monoclinic prisms (labile form), white crystals [5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. V2: 478 - Odor
- Sweet, rose-like odor[5]
- Melting point
- 48.5 °C[3]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source 47 °C Melting point: 47 °C (gamma-Benzophenone) [5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. V2: 478 48.5 °Cshown 48.5 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) 48 °C 119 °F [4] Occupational Safety and Health Administration (OSHA) 49 °C 49 °C [6] PAC Chemical Database, U.S. Department of Energy 3 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
- Boiling point
- 305.4 °C @760 [mmHg][6]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source 305.9 °C 582.6 °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. 305 °C 305 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) 306 °C 583 °F [4] Occupational Safety and Health Administration (OSHA) 305.4 °Cshown 305.4 °C @760 [mm Hg] [6] PAC Chemical Database, U.S. Department of Energy - Density
- 1.085 at 50 °C (122 °F) (USCG, 1999) - Denser than water[1]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source –shown 1.085 at 122 °F (USCG, 1999) - Denser than water [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office. – Relative density (water = 1): 1.1 [3] ILO-WHO International Chemical Safety Cards (ICSCs) – 1.085 [4] Occupational Safety and Health Administration (OSHA) – 1.1 @25 °C [6] PAC Chemical Database, U.S. Department of Energy - Solubility in water
- Solubility in water: none[3]
4 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source – Insoluble (<1 mg/ml at 77 °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, 1.37X10+2 mg/L at 25 °C [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. 939 – Very soluble in acetone, acetic acid, and carbon disulfide; soluble in benzene and methanol. [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. V4: 3415 –shown Solubility in water: none [3] ILO-WHO International Chemical Safety Cards (ICSCs) - log P
- 3.38[3]
2 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source – log Kow = 3.18 [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. 108 –shown 3.38 [3] ILO-WHO International Chemical Safety Cards (ICSCs) - Vapor pressure
- 1 [mmHg] @108.2 °C[6]
- Flash point
- greater than 132 °C (270 °F, USCG 1999)[1]
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
- 2
- Aromatic rings
- 2
- Fraction sp³ carbons (Fsp3)
- 0
- H-bond donors
- 0
- H-bond acceptors
- 1
- Rotatable bonds
- 2
- TPSA (Ų)
- 17.1
- Formal charge
- 0
- XLogP3
- 3.4 PubChem
- Complexity
- 165 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C2 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C85.69%
- H5.53%
- O8.78%
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
- 2.92 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -3.31 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.15 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 182.22
- log P ≤ 5 (Crippen): 2.92
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 1
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
Danger
Harmonized EU classification (CLP Annex VI). Source [7].
- Health hazard
- H350May cause cancer
Precautionary statements: P203, P280, P318, P405, P501
View all classifications (4)
- [7] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH350
- [8] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 1.8% (84 of 4790) of reports.
- [8] European Chemicals Agency (ECHA) · 4,790 reports · WarningH373, H411
- [5] Hazardous Substances Data Bank (HSDB) · WarningH351, H400, H410
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]
- Fresh air, rest.[3]
- Rinse and then wash skin with water and soap.[3]
- Rinse with plenty of water (remove contact lenses if easily possible).[3]
Storage
- Separated from strong oxidants. Store in an area without drain or sewer access.[3]
- Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. Recommended storage temperature -20 °C.[5]
- Benzophenone should be stored under cool, dry conditions. A temperature above 45 °C should be avoided (risk of caking).[5]
Safety data sheets on the supplier’s page: eNovation Chemicals, Chemenu Inc., Angene Chemical.
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 · 90 MHz · CDCl3) · SpectraBase (BRUKER AC-300)
- 13C NMRHuman Metabolome Database (HMDB) (NEVA · 15.09 MHz · CDCl3) · SpectraBase
- 17O NMRSpectraBase
- GC-MSHuman Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive)
- MS-MSHuman Metabolome Database (HMDB) (ESI-ITFT · positive) · Human Metabolome Database (HMDB) (APCI-ITFT · positive) · Human Metabolome Database (HMDB) (Positive)
- LC-MSMassBank Europe (TripleTOF 5600 SCIEX · LC-ESI-QTOF · POSITIVE) · MassBank Europe (TripleTOF 5600 SCIEX · LC-ESI-QTOF · POSITIVE) · MassBank Europe (TripleTOF 5600 SCIEX · LC-ESI-QTOF · POSITIVE) · MassBank Europe (TripleTOF 5600 SCIEX · LC-ESI-QTOF · POSITIVE) · MassBank Europe (TripleTOF 5600 SCIEX · LC-ESI-QTOF · POSITIVE) · MassBank Europe (TripleTOF 5600 SCIEX · LC-ESI-QTOF · POSITIVE)
- Other MSHazardous Substances Data Bank (HSDB) · MassBank Europe (HITACHI RMU-7M · EI-B · POSITIVE) · MassBank Europe (JEOL JMS-01-SG-2 · EI-B · POSITIVE) · MassBank Europe (HITACHI RMU-6E · EI-B · POSITIVE) · MassBank Europe (Unknown · EI-B · POSITIVE) · MassBank Europe (HITACHI M-80B · EI-B · POSITIVE)
- UVHazardous Substances Data Bank (HSDB)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (MELT)
- ATR-IRSpectraBase (Bruker Tensor 27 FT-IR · ATR-Neat (DuraSamplIR II))
- Vapor Phase IRSpectraBase (DIGILAB FTS-14 · Vapor Phase)
- RamanSpectraBase (Bruker MultiRAM Stand Alone FT-Raman Spectrometer · FT-Raman)
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]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [8]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [9]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [10]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [11]SpectraBase · 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
- [14]MassBank Europe · 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.