Benz(a)anthracene-7-methanediol, diacetate
Basic information
- CAS
17012-91-8- Standard SMILES
CC(=O)OC(OC(C)=O)c1c2ccccc2cc2c1ccc1ccccc12- InChIKey
LRTXBMQWXYFKCR-UHFFFAOYSA-N- Molecular formula
- C23H18O4
- Average molar mass
- 358.4 g/mol
- Monoisotopic mass
- 358.12050905
Names & identifiers
- Preferred name
- Benz(a)anthracene-7-methanediol, diacetate
- IUPAC
- [acetyloxy(benzo[a]anthracen-7-yl)methyl] acetate
- English name
- 7-(Diacetoxymethyl)benz[a]anthracene
- Molecular formula
- C23H18O4
- Molecular weight
- 358.39
Names & synonyms
Benz(a)anthracene-7-methanediol, diacetate17012-91-87-Diacetoxymethylbenz(a)anthracene[acetyloxy(benzo[a]anthracen-7-yl)methyl] acetateDTXSID50168801(Tetraphen-7-yl)methylene diacetate7-(Diacetoxymethyl)benz[a]anthraceneMethanediol, 1-benz[a]anthracen-7-yl-, 1,1-diacetate
Database identifiers
- CAS
17012-91-8- PubChem CID
- 86904
- DTXSID
DTXSID50168801- Nikkaji
- J35.553D
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 543
Physicochemical properties
- Boiling point
- 450.82 °C · 450.82°C (rough estimate)
- Density
- 1.1625 · 1.1625 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
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Related reactions
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Compound notes
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