Basic information
- CAS
37994-82-4- Standard SMILES
Oc1cccc2c1cc1ccc3cccc4ccc2c1c34- InChIKey
CNQAYISXCZTDQX-UHFFFAOYSA-N- Molecular formula
- C20H12O
- Average molar mass
- 268.3 g/mol
- Monoisotopic mass
- 268.088815
Overview
7-Hydroxybenzo[a]pyrene is an ortho- and peri-fused polycyclic arene.
Names & identifiers
- Preferred name
- 7-Hydroxybenzo[a]pyrene
- IUPAC
- benzo[a]pyren-7-ol
- English name
- 7-Hydroxybenzo(a)pyrene
- Molecular formula
- C20H12O
- Molecular weight
- 268.31
Names & synonyms
7-Hydroxybenzo[a]pyrene37994-82-4benzo[a]pyren-7-ol7-Hydroxybenzo(a)pyreneBENZO(a)PYREN-7-OLBenzo[pqr]tetraphen-7-olBenzo(a)pyrene, 7-hydroxy-BRN 1980309Benzo[a]pyren-7-ol; 7-Hydroxybenzo[a]pyrene; 7-Hydroxybenzopyrenestarbld00218377-Hydroxy benzo[a]pyreneBIDD:ER0465
Show more names
7-hydroxybenzoNaphthoic Acid Impurity 103Benzopyrene Related Compound 4 (7-hydroxybenzo[a]pyrene)
SCHEMBL3343900CHEMBL1908055SCHEMBL29413067CHEBI:34482DTXSID20958973CNQAYISXCZTDQX-UHFFFAOYSA-NAKOS015905882DB-296781
Database identifiers
- CAS
37994-82-4- PubChem CID
- 37880
- DTXSID
DTXSID20958973- ChEMBL
CHEMBL1908055- ChEBI
CHEBI:34482- EC Number
- 881-744-0
- Nikkaji
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
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Collision Cross Section
164.08 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
162.6 Ų [M-H]-
Physicochemical properties
- Melting point
- 218.5 °C · 218.5°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
- Dichlorormethane (Slightly), DMSO (Slightly)
- form
- Solid
- pka
- 9.4 · 9.40±0.30(Predicted)
- color
- 6 H6/pet · Yellow plates from C6H6/pet ether
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS09
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P203, P261, P272, P273, P280, P302+P352, P318, P321, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- Toxicity
- mmo-sat 16 mg/plate MUREAV 36,379,76
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08,GHS09
- Hazard statements
- H317-H410-H341-H361-H351
- Precautionary statements
- P273-P391-P501-P201-P202-P281-P308+P313-P405-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P201-P202-P281-P308+P313-P405-P501-P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Applications
Uses7-Hydroxybenzo[a]pyrene is a metabolite of Benzopyrene (BaP), a carcinogenic component of tobacco smoke implicated in lung cancer.
Suppliers9 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
BOC Sciences16314854226 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [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]
Additional notes
DefinitionChEBI: 7-Hydroxybenzo[a]pyrene is an ortho- and peri-fused polycyclic arene.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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