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Basic Information
CAS No.: 31012-29-0
Name: 12-Methylbenz[a]anthracene-7-methanol benzoate
Molecular Structure:
Molecular Structure of 31012-29-0 (12-Methylbenz[a]anthracene-7-methanol benzoate)
Formula: C27H20 O2
Molecular Weight: 376.455
Synonyms: Benz[a]anthracene-7-methanol,12-methyl-, benzoate (8CI,9CI); 7-Benzoyloxymethyl-12-methylbenz(a)anthracene; 7-Benzoyloxymethyl-12-methylbenz[a]anthracene
Density: 1.227g/cm3
Boiling Point: 595.1°Cat760mmHg
Flash Point: 251.7°C
Safety: Questionable carcinogen with experimental neoplastigenic data. See also ESTERS. When heated to decomposition it emits very acrid smoke and irritating fumes.
PSA: 26.30000
LogP: 6.81160
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Chemistry

Molecular Structure of 7-Benzoyloxymethyl-12-methylbenz(a)anthracene (CAS NO.31012-29-0):


IUPAC: (12-Methyltetraphen-7-yl)methyl benzoate
Molecular Formula:  C27H20O2
Molecular Weight: 376.4465
H bond acceptors: 2
Density: 1.227 g/cm3
Flash Point: 251.7oC
Boiling Point: 595.1oC at 760 mmHg
Index of Refraction: 1.718
Surface Tension: 54.5 dyne/cm
Molar Volume: 306.6 cm3
Enthalpy of Vaporization: 88.69 kJ/mol
Vapour Pressure: 3.96E-14 mmHg at 25oC
Product Categories: Tumor data
SMILES: O=C(OCc3c4c(c(c2c1ccccc1ccc23)C)cccc4)c5ccccc5 
InChI: InChI=1/C27H20O2/c1-18-21-12-7-8-14-23(21)25(17-29-27(28)20-10-3-2-4-11-20)24-16-15-19-9-5-6-13-22(19)26(18)24/h2-16H,17H2,1H3 
InChIKey: MXZZITVTYIZHJN-UHFFFAOYAH

Safety Profile

Questionable carcinogen with experimental neoplastigenic data. See also ESTERS. When heated to decomposition it emits very acrid smoke and irritating fumes.

Specification

 7-Benzoyloxymethyl-12-methylbenz(a)anthracene with cas registry number of 31012-29-0 is also known as 12-Methylbenz(a)anthracene-7-methanol benzoate (ester) ; Benz(a)anthracene-7-methanol, 12-methyl-, benzoate . It would emit very acrid smoke and irritating fumes when heated to decomposition. 7-Benzoyloxymethyl-12-methylbenz(a)anthracene with cas registry number of 31012-29-0 is used as a pharmaceutical intermediate .