Molecule structure of 5-Isopropyl-1:2-benzanthracene (CAS NO.63020-47-3):
IUPAC Name: 8-Propan-2-ylbenzo[b]phenanthrene
Molecular Weight: 270.36762 g/mol
Molecular Formula: C21H18
Density: 1.117 g/cm3
Boiling Point: 455.4 °C at 760 mmHg
Flash Point: 223.6 °C
Index of Refraction: 1.704
Molar Refractivity: 93.96 cm3
Molar Volume: 241.8 cm3
Polarizability: 37.25×10-24 cm3
Surface Tension: 47.1 dyne/cm
Enthalpy of Vaporization: 68.77 kJ/mol
Vapour Pressure: 4.77E-08 mmHg at 25 °C
XLogP3-AA: 6.8
Rotatable Bond Count: 1
Exact Mass: 270.140851
MonoIsotopic Mass: 270.140851
Heavy Atom Count: 21
Complexity: 357
Canonical SMILES: CC(C)C1=CC=CC2=CC3=C(C=CC4=CC=CC=C43)C=C21
InChI: InChI=1S/C21H18/c1-14(2)18-9-5-7-16-12-21-17(13-20(16)18)11-10-15-6-3-4-8-19(15)21/h3-14H,1-2H3
InChIKey: NGMWIFWFBDGYLI-UHFFFAOYSA-N
Classification Code of 5-Isopropyl-1:2-benzanthracene (CAS NO.63020-47-3): Tumor data
Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and fumes.
5-Isopropyl-1:2-benzanthracene (CAS NO.63020-47-3) is also named as 3-05-00-02425 (Beilstein Handbook Reference) ; 8-Isopropylbenz(a)anthracene ; BRN 3282851 ; Benz(a)anthracene, 8-isopropyl- .
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