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63040-57-3

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Basic Information
CAS No.: 63040-57-3
Name: 14-Methyldibenzo[b,def]chrysene-7-carbaldehyde
Molecular Structure:
Molecular Structure of 63040-57-3 (14-Methyldibenzo[b,def]chrysene-7-carbaldehyde)
Formula: C26H16O
Molecular Weight: 344.42
Synonyms: 5-Formyl-10-methyl-3,4:8,9-dibenzopyrene;5-Formyl-10-methyl-3,4:8,9-dibenzo-pyren;
Density: 1.334g/cm3
Boiling Point: 615°C at 760 mmHg
Flash Point: 414.1°C
Safety: Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 17.07000
LogP: 7.01130
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Chemistry

Molecule structure of 5-Formyl-10-methyl-3,4:8,9-dibenzopyrene (CAS NO.63040-57-3):

Molecular Weight: 344.40464 g/mol
Molecular Formula: C26H16O 
Density: 1.334 g/cm3 
Boiling Point: 615 °C at 760 mmHg
Flash Point: 414.1 °C
Index of Refraction: 1.895
Molar Refractivity: 119.72 cm3
Molar Volume: 258.1 cm3
Polarizability: 47.46×10-24 cm3
Surface Tension: 67.5 dyne/cm 
Enthalpy of Vaporization: 91.24 kJ/mol 
Vapour Pressure: 4.66E-15 mmHg at 25 °C 
XLogP3-AA: 7.4
H-Bond Acceptor: 1
Rotatable Bond Count: 1
Exact Mass: 344.120115
MonoIsotopic Mass: 344.120115
Topological Polar Surface Area: 17.1
Heavy Atom Count: 27
Complexity: 583 
Canonical SMILES: CC1=C2C=CC3=C4C2=C(C=CC4=C(C5=CC=CC=C35)C=O)C6=CC=CC=C16
InChI: InChI=1S/C26H16O/c1-15-16-6-2-3-7-18(16)21-12-13-23-24(14-27)20-9-5-4-8-19(20)22-11-10-17(15)25(21)26(22)23/h2-14H,1H3
InChIKey: JCLLLOWHGWQBRZ-UHFFFAOYSA-N
Classification Code of 5-Formyl-10-methyl-3,4:8,9-dibenzopyrene (CAS NO.63040-57-3): Tumor data

Safety Profile

Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 5-Formyl-10-methyl-3,4:8,9-dibenzopyrene (CAS NO.63040-57-3) is also named as 14-Methyldibenzo(b,def)chrysene-7-carboxaldehyde ; 4-07-00-01941 (Beilstein Handbook Reference) ; BRN 2598236 ; Dibenzo(b,def)chrysene-7-carboxaldehyde 14-methyl- .