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