Benzo(a)pyrene-1,3(2H,12aH)-dione supplier

Name
benzo[pqr]tetraphene-1,3(2H,12aH)-dione
EINECS
CAS No. 71381-77-6
Density 1.388 g/cm³
Solubility
Melting Point
Formula C₂₀H₁₂O₂
Boiling Point 552.4 °C at 760 mmHg
Molecular Weight 284.3081
Flash Point 202.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzo[pqr]tetraphene-1,3(2H,12aH)-dione;
PSA
LogP

Benzo(a)pyrene-1,3(2H,12aH)-dione Specification

The CAS registry number of Benzo(a)pyrene-1,3(2H,12aH)-dione is 71381-77-6. This chemical's molecular formula is C₂₀H₁₂O₂ and molecular weight is 284.3081. What's more, its systematic name is called Benzo[pqr]tetraphene-1,3(2H,12aH)-dione.

Physical properties about Benzo(a)pyrene-1,3(2H,12aH)-dione are: (1)ACD/LogP: 3.82; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.82; (4)ACD/LogD (pH 7.4): 3.73; (5)ACD/BCF (pH 5.5): 468; (6)ACD/BCF (pH 7.4): 384.24; (7)ACD/KOC (pH 5.5): 2835.44; (8)ACD/KOC (pH 7.4): 2327.96; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14 Å²; (13)Index of Refraction: 1.781; (14)Molar Refractivity: 86 cm³; (15)Molar Volume: 204.7 cm³; (16)Polarizability: 34.09×10^-24 cm³; (17)Surface Tension: 67.6 dyne/cm; (18)Density: 1.388 g/cm³; (19)Flash Point: 202.4 °C; (20)Enthalpy of Vaporization: 83.29 kJ/mol; (21)Boiling Point: 552.4 °C at 760 mmHg; (22)Vapour Pressure: 3.02E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c4c1c3c(\C=C/C1C(=O)C2)c5c(cc3cc4)cccc5
(2) InChI: InChI=1/C20H12O2/c21-17-10-18(22)16-8-7-14-13-4-2-1-3-11(13)9-12-5-6-15(17)20(16)19(12)14/h1-9,16H,10H2
(3) InChIKey: AJLFWUJGPPQDPB-UHFFFAOYAC

Product Name

benzo[pqr]tetraphene-1,3(2H,12aH)-dione

Benzo(a)pyrene-1,3(2H,12aH)-dione Specification

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