Basic information
- CAS
2517-98-8- Standard SMILES
CC(=O)OCc1c2ccccc2c(C)c2c1ccc1ccccc12- InChIKey
QZBZIXDRHVAJSX-UHFFFAOYSA-N- Molecular formula
- C22H18O2
- Average molar mass
- 314.4 g/mol
- Monoisotopic mass
- 314.13067981
Names & identifiers
- Preferred name
- Benz(a)anthracene-7-methanol, 12-methyl-, acetate
- IUPAC
- (12-methylbenzo[a]anthracen-7-yl)methyl acetate
- English name
- 7-Acetoxymethyl-12-methylbenz(a)anthracene
- Molecular formula
- C22H18O2
- Molecular weight
- 314.38
Names & synonyms
7-Acetoxymethyl-12-methylbenz(a)anthraceneCCRIS 27992517-98-8Benz(a)anthracene-7-methanol, 12-methyl-, acetateBRN 200158912-Methylbenz(a)anthracene-7-methanol acetate (ester)DTXSID401798407-acetoxymethyl-12-methylbenz[a]anthraceneRefChem:321045DTXCID00102331GU67JAC9XYUNII-GU67JAC9XY
Show more names
12-Methylbenz[a]anthracene-7-methanol acetate
(12-METHYLTETRAPHEN-7-YL)METHYL ACETATE(12-methylbenzo[a]anthracen-7-yl)methyl acetateBenz[a]anthracene-7-methanol, 12-methyl-, 7-acetate
Database identifiers
- CAS
2517-98-8- PubChem CID
- 75647
- DTXSID
DTXSID40179840- UNII
- GU67JAC9XY
- Nikkaji
- J35.556I
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 459
Physicochemical properties
- Melting point
- 145 · 145-146 °C
- Boiling point
- 414.05 °C · 414.05°C (rough estimate)
- Density
- 1.0869 · 1.0869 (rough estimate)
- refractive index
- 1.51 · 1.5100 (estimate)
- FDA UNII
- 67 JAC9XY · GU67JAC9XY
- Toxicity
- 4 nmol/plate · mmo-sat 4 nmol/plate CBINA8 58,253,86
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
- mmo-sat 4 nmol/plate CBINA8 58,253,86
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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