7,8,12-Trimethylbenz(a)anthracene
Basic information
- CAS
13345-64-7- Standard SMILES
Cc1cccc2c(C)c3c(ccc4ccccc43)c(C)c12- InChIKey
NQIIOABBGPROQW-UHFFFAOYSA-N- Molecular formula
- C21H18
- Average molar mass
- 270.4 g/mol
- Monoisotopic mass
- 270.14085057
Overview
lipid soluble mammary carcinogen
Names & identifiers
- Preferred name
- 7,8,12-Trimethylbenz(a)anthracene
- IUPAC
- 7,8,12-trimethylbenzo[a]anthracene
- English name
- 7,8,12-trimethylbenz(a)anthracene
- Molecular formula
- C21H18
- Molecular weight
- 270.37
Names & synonyms
7,8,12-Trimethylbenz(a)anthracene13345-64-77,8,12-Trimethylbenz[a]anthraceneUX3GQ3N5SNBenz(a)anthracene, 7,8,12-trimethyl-DTXSID10158122Benz[a]anthracene, 7,8,12-trimethyl-RefChem:105529DTXCID5080613CCRIS 6097,8,12-TMBA5:9:10-Trimethyl-1:2-benzanthracene
Show more names
7,8,12-TRIMETHYLBENZANTHRACENE
BRN 23746567,8,12-TRIMETHYLTETRAPHENE
Database identifiers
- CAS
13345-64-7- PubChem CID
- 83363
- DTXSID
DTXSID10158122- UNII
- UX3GQ3N5SN
- Nikkaji
- J35.579H
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 372
Physicochemical properties
- Melting point
- 127 · 127-128 °C
- Boiling point
- 480.48 °C · 480.48°C (rough estimate)
- Density
- 1.0691 · 1.0691 (estimate)
- refractive index
- 1.712 · 1.7120 (estimate)
- CAS DataBase Reference
- 13345 · 13345-64-7
- Toxicity
- 50 intravenous · LD50 intravenous in mouse: 50mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 intravenous in mouse: 50mg/kg
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Related reactions
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Compound notes
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