Basic information
- CAS
13345-21-6- Standard SMILES
Oc1ccc2ccc3c4ccccc4cc4ccc1c2c43- InChIKey
SPUUWWRWIAEPDB-UHFFFAOYSA-N- Molecular formula
- C20H12O
- Average molar mass
- 268.3 g/mol
- Monoisotopic mass
- 268.088815
Overview
3-Hydroxybenzo[a]pyrene is an ortho- and peri-fused polycyclic arene.
Names & identifiers
- Preferred name
- 3-Hydroxybenzo(a)pyrene
- IUPAC
- benzo[a]pyren-3-ol
- English name
- 3-Hydroxybenzo[a]pyrene
- Molecular formula
- C20H12O
- Molecular weight
- 268.31
Names & synonyms
13345-21-6benzo[a]pyren-3-ol3-Hydroxybenzo[a]pyrene3-Hydroxybenzo(a)pyreneBENZO(a)PYREN-3-OL3-OH-BaP672ICH1Q4L3-OH-BPRefChem:5025293-Hydroxy BenzopyreneBenzo[pqr]tetraphen-3-olCHEBI:34337
Show more names
3-HOBP3-HYDROXYBENZ(A)PYRENE3-hydroxy-benzo(a)pyrenNicotinamide Impurity 22
3-hydroxybenz[a]pyreneCHEMBL80203-hydroxy benzo(a)pyrene3-Hydroxy benzo[a]pyreneBP-3-HydroxyBENZO(PQR)TETRAPHEN-3-OL8-Hydroxy-3,4-benzpyreneBenzo(a)pyrene, 3-hydroxy-
Database identifiers
- CAS
13345-21-6- PubChem CID
- 25890
- DTXSID
DTXSID7038319- ChEMBL
CHEMBL8020- ChEBI
CHEBI:34337- UNII
- 672ICH1Q4L
- Nikkaji
- J2.737E
Properties
Computed structural properties
- XLogP
- 5.9
- 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
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 186 · 186-188°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.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- pka
- 9.4 · 9.40±0.30(Predicted)
- color
- 6 H6/pet · Yellow crystals from C6H6/pet ether
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 672 ICH1Q4L · 672ICH1Q4L
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
Regulatory InformationHazard Traits - Hazard Trait Undefined
Hazards SummarySee POLYCYCLIC AROMATIC HYDROCARBONS.
Safety data
- hs_code
- 29062990
- Toxicity
- dnd-hmn:fbr 30 mmol/L CBINA8 41,155,82
Chemistry & industry
Applications
UsesA metabolite of Benzopyrene (BaP), a carcinogenic component of tobacco smoke implicated in lung cancer.
Suppliers12 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
BOC Sciences16314854226 · [email protected]
河南威梯希化工科技有限公司0371-53370800 18037197114 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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