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16757-84-9

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Basic Information
CAS No.: 16757-84-9
Name: 3,12-dimethylbenzo[pqr]tetraphene
Molecular Structure:
Molecular Structure of 16757-84-9 (3,12-dimethylbenzo[pqr]tetraphene)
Formula: C22H16
Molecular Weight: 280.369
Synonyms: 3,12-Dimethylbenzo[a]pyrene;
Density: 1.226 g/cm3
Boiling Point: 491.5 °C at 760 mmHg
Flash Point: 245 °C
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Specification

This chemical is called 3,12-Dimethylbenzo(a)pyrene, and it can also be named as Benzo(a)pyrene, 3,12-dimethyl-. With the molecular formula of C22H16, its molecular weight is 280.36. The CAS registry number of this chemical is 16757-84-9, and its classification code is Tumor data. 

Other characteristics of the 3,12-Dimethylbenzo(a)pyrene can be summarised as followings: (1)ACD/LogP: 7.32; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.32; (4)ACD/LogD (pH 7.4): 7.32; (5)ACD/BCF (pH 5.5): 216057.55; (6)ACD/BCF (pH 7.4): 216057.55; (7)ACD/KOC (pH 5.5): 229118.53; (8)ACD/KOC (pH 7.4): 229118.53; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.824; (14)Molar Refractivity: 99.95 cm3; (15)Molar Volume: 228.6 cm3; (16)Polarizability: 39.62×10-24cm3; (17)Surface Tension: 57.2 dyne/cm; (18)Density: 1.226 g/cm3; (19)Flash Point: 245 °C; (20)Enthalpy of Vaporization: 72.94 kJ/mol; (21)Boiling Point: 491.5 °C at 760 mmHg; (22)Vapour Pressure: 2.52E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: c14ccccc1c5c3c2c(ccc(c2ccc3c4)C)c(c5)C
2.InChI: InChI=1/C22H16/c1-13-7-9-18-14(2)11-20-19-6-4-3-5-15(19)12-16-8-10-17(13)22(18)21(16)20/h3-12H,1-2H3
3.InChIKey: AXNVFWFDUHHFDK-UHFFFAOYAV