BENZO(a)PYRENE, 3-METHOXY-
Basic information
- CAS
63059-68-7- Standard SMILES
COc1ccc2ccc3c4ccccc4cc4ccc1c2c43- InChIKey
YVMDKKLTTOBGIC-UHFFFAOYSA-N- Molecular formula
- C21H14O
- Average molar mass
- 282.3 g/mol
- Monoisotopic mass
- 282.10446507
Names & identifiers
- Preferred name
- BENZO(a)PYRENE, 3-METHOXY-
- IUPAC
- 3-methoxybenzo[a]pyrene
- English name
- 3-Methoxy Benzo[a]pyrene
- Molecular formula
- C21H14O
- Molecular weight
- 282.34
Names & synonyms
3-Methoxy Benzopyrene63059-68-73-methoxybenzo[a]pyreneBENZO(a)PYRENE, 3-METHOXY-3-methoxybenzo[pqr]tetraphene3-Methoxy Benzo[a]pyrene8-Methoxy-3,4-benzpyreneBRN 3358627DTXSID40212382Benzo[a]pyrene, 3-methoxy-
Database identifiers
- CAS
63059-68-7- PubChem CID
- 44382
- DTXSID
DTXSID40212382- Nikkaji
- J3.098.389K
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 418
Physicochemical properties
- Melting point
- 175 · 175-179°C
- Boiling point
- 384.95 °C · 384.95°C (rough estimate)
- Density
- 1.0771 · 1.0771 (rough estimate)
- refractive index
- 1.488 · 1.4880 (estimate)
- storage temp.
- Refrigerator
- solubility
- DMSO
- form
- Solid
- color
- Yellow
Chemistry & industry
Applications
UsesMetabolite of 3,4-Benzopyrene. Carcinogenic.
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Compound notes
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