Benz(a)anthracene-12-ol, 3-methoxy-, acetate
Basic information
- CAS
66240-12-8- Standard SMILES
COc1ccc2c(ccc3cc4ccccc4c(OC(C)=O)c32)c1- InChIKey
JWCUXWWNYJFBSJ-UHFFFAOYSA-N- Molecular formula
- C21H16O3
- Average molar mass
- 316.3 g/mol
- Monoisotopic mass
- 316.10994437
Names & identifiers
- Preferred name
- Benz(a)anthracene-12-ol, 3-methoxy-, acetate
- IUPAC
- (3-methoxybenzo[a]anthracen-12-yl) acetate
- English name
- 3-Methoxybenz[a]anthracen-12-ol 12-Acetate
- Molecular formula
- C21H16O3
- Molecular weight
- 316.35
Names & synonyms
66240-12-83-Methoxybenz[a]anthracen-12-ol 12-AcetateBenz(a)anthracene-12-ol, 3-methoxy-, acetate3-Methoxybenz(a)anthracene-12-ol acetate(3-methoxybenzo[a]anthracen-12-yl) acetate3-METHOXYTETRAPHEN-12-YL ACETATE3-Methoxybenz[a]anthracen-12-ol AcetateDTXSID90216451JWCUXWWNYJFBSJ-UHFFFAOYSA-NBenz[a]anthracen-12-ol, 3-methoxy-, 12-acetate
Database identifiers
- CAS
66240-12-8- PubChem CID
- 6455292
- DTXSID
DTXSID90216451
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 462
Physicochemical properties
- Melting point
- 166 · 166-167 °C(Solv: benzene (71-43-2))
- Boiling point
- 530.5 · 530.5±23.0 °C(Predicted)
- Density
- 1.248 · 1.248±0.06 g/cm3(Predicted)
- solubility
- DMSO, Methanol
- form
- Solid
- color
- Off-White
Chemistry & industry
Applications
Uses3-Methoxybenz[a]anthracen-12-ol 12-Acetate is an intermediate in the synthesis of Benz[a]anthracen-3-ol (B120585), a derivative of the most potent carcinogenic hydrocarbon, 7,12-Dimethylbenz[a]anthracene (D464500).
Upstream & downstream products
Downstream products
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…