Basic information
- CAS
49852-85-9- Standard SMILES
BrCc1c2ccccc2c2ccc3cccc4ccc1c2c43- InChIKey
DMAOOKLAQXNHTK-UHFFFAOYSA-N- Molecular formula
- C21H13Br
- Average molar mass
- 345.2 g/mol
- Monoisotopic mass
- 344.02006
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- 6-Bromomethylbenzo(a)pyrene
- IUPAC
- 6-(bromomethyl)benzo[a]pyrene
- English name
- 6-bromomethylbenzo(a)pyrene
- Molecular formula
- C21H13Br
- Molecular weight
- 345.23
Names & synonyms
6-Bromomethylbenzo(a)pyrene49852-85-96-BROMOMETHYLBENZO[A]PYRENE5UTE82VVZ5DTXSID30198126Benzo[a]pyrene, 6-(bromomethyl)-benzo(a)pyrene, 6-(bromomethyl)-RefChem:104335DTXCID601206176-(bromomethyl)benzo[a]pyreneCCRIS 2792BRN 2468290
Show more names
Benzo[a]pyrene, 6-(bromomethyl)- (9CI)
BENZO(a)PYRENE, 6-BROMOMETHYL-SCHEMBL33425986-(Bromomethyl)benzo[pqr]tetraphene
Database identifiers
- CAS
49852-85-9- PubChem CID
- 39559
- DTXSID
DTXSID30198126- UNII
- 5UTE82VVZ5
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 418
Physicochemical properties
- Boiling point
- 401.54 °C · 401.54°C (rough estimate)
- Density
- 1.3677 · 1.3677 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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