9-Hydroxybenzo(a)pyrene
Basic information
- CAS
17573-21-6- Standard SMILES
Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45- InChIKey
OBBBXCAFTKLFGZ-UHFFFAOYSA-N- Molecular formula
- C20H12O
- Average molar mass
- 268.3 g/mol
- Monoisotopic mass
- 268.088815
Overview
9-Hydroxybenzo[a]pyrene is an ortho- and peri-fused polycyclic arene.
Names & identifiers
- Preferred name
- 9-Hydroxybenzo(a)pyrene
- IUPAC
- benzo[a]pyren-9-ol
- English name
- 9-hydroxybenzo(a)pyrene
- Molecular formula
- C20H12O
- Molecular weight
- 268.31
Names & synonyms
benzo[a]pyren-9-ol17573-21-69-Hydroxybenzo[a]pyrene9-Hydroxybenzo(a)pyreneBENZO(a)PYREN-9-OLDTXSID20170012VE62PY8U9FRefChem:549401DTXCID30925039-Hydroxy Benzopyrenebenzo[pqr]tetraphen-9-olBenzo(a)pyrene, 9-hydroxy-
Show more names
Nicotinamide Impurity 24
CCRIS 1073BRN 19803109-hydroxybenzo(a)pyrene, 3H-labeledstarbld0000358Benzo[def]chrysen-9-ol9-Hydroxy benzo[a]pyreneHydroxybenzo[a]pyrene, 9-BIDD:ER0395
Database identifiers
- CAS
17573-21-6- PubChem CID
- 28598
- DTXSID
DTXSID20170012- ChEMBL
CHEMBL351406- ChEBI
CHEBI:34512- UNII
- VE62PY8U9F
- Nikkaji
- J2.748K
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 405
Experimental & physicochemical properties
PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
Physicochemical properties
- Melting point
- 196 °C · 196°C
- Boiling point
- 371.47 °C · 371.47°C (rough estimate)
- Density
- 1.0921 · 1.0921 (rough estimate)
- refractive index
- 1.622 · 1.6220 (estimate)
- storage temp.
- Refrigerator
- solubility
- Acetone (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- pka
- 9.57 · 9.57±0.30(Predicted)
- color
- Yellow needles from xylene
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummarySee POLYCYCLIC AROMATIC HYDROCARBONS.
Safety data
- Toxicity
- mma-sat 7 mg/plate ENMUDM 7,839,85
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesA metabolite of Benzopyrene (BaP), a carcinogenic component of tobacco smoke implicated in lung cancer.
Additional notes
DefinitionChEBI: 9-Hydroxybenzo[a]pyrene is an ortho- and peri-fused polycyclic arene.
Suppliers
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Related reactions
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Compound notes
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