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| CAS No.: | 86072-96-0 |
|---|---|
| Name: | benzo[pqr]tetraphen-1-ylmethanol |
| Molecular Structure: | |
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| Formula: | C21H14O |
| Molecular Weight: | 282.3353 |
| Synonyms: | Benzo(a)pyrene-1-methanol |
| Density: | 1.345 g/cm3 |
| Boiling Point: | 542.4 °C at 760 mmHg |
| Flash Point: | 235.9 °C |
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Specification
The Benzo(a)pyrene-1-methanol is an organic compound with the formula C21H14O. The IUPAC name of this chemical is Benzo[a]pyren-1-ylmethanol. The CAS registry number of this chemical is 86072-96-0. Besides, its molecular weight is 282.3353.
Physical properties about Benzo(a)pyrene-1-methanol are: (1)ACD/LogP: 5.22; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.22; (4)ACD/LogD (pH 7.4): 5.22; (5)ACD/BCF (pH 5.5): 5440.5; (6)ACD/BCF (pH 7.4): 5440.5; (7)ACD/KOC (pH 5.5): 16427.17; (8)ACD/KOC (pH 7.4): 16427.17; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.888; (14)Molar Refractivity: 96.75 cm3; (15)Molar Volume: 209.9 cm3; (16)Polarizability: 38.35×10-24 cm3; (17)Surface Tension: 69.9 dyne/cm; (18)Density: 1.345 g/cm3; (19)Flash Point: 235.9 °C; (20)Enthalpy of Vaporization: 86.35 kJ/mol; (21)Boiling Point: 542.4 °C at 760 mmHg; (22)Vapour Pressure: 1.35E-12 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: OCc4ccc2ccc1cc5c(c3c1c2c4cc3)cccc5
(2)InChI: InChI=1/C21H14O/c22-12-16-8-6-13-5-7-15-11-14-3-1-2-4-17(14)19-10-9-18(16)20(13)21(15)19/h1-11,22H,12H2
(3)InChIKey: XQUJTLVBHGJCOW-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C21H14O/c22-12-16-8-6-13-5-7-15-11-14-3-1-2-4-17(14)19-10-9-18(16)20(13)21(15)19/h1-11,22H,12H2
(5)Std. InChIKey: XQUJTLVBHGJCOW-UHFFFAOYSA-N