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Benzo[a]pyrene-1,2,3,4,5,6,7,8,9,10,11,12-d12

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Name

Benzo[a]pyrene-1,2,3,4,5,6,7,8,9,10,11,12-d12

EINECS N/A
CAS No. 63466-71-7 Density 1.348 g/cm3
PSA 0.00000 LogP 5.73720
Solubility N/A Melting Point 177-180 °C
Formula C20D12 Boiling Point 495 °C at 760 mmHg
Molecular Weight 264.22 Flash Point 228.6 °C
Transport Information N/A Appearance N/A
Safety 53-45-60-61 Risk Codes 45-46-60-61-43-50/53
Molecular Structure Molecular Structure of 63466-71-7 (BENZO[A]PYRENE-D12) Hazard Symbols ToxicT, DangerousN
Synonyms

Benzo[a]pyrene-d12;

 

Benzo[a]pyrene-1,2,3,4,5,6,7,8,9,10,11,12-d12 Specification

The Benzo[a]pyrene-1,2,3,4,5,6,7,8,9,10,11,12-d12, with the CAS registry number 63466-71-7, is also known as Benzo[a]pyrene-d12. This chemical's molecular formula is C20D12 and molecular weight is 264.3832. What's more, its systematic name is called 1,2,3,4,5,6,7,8,9,10,11,12-Dodecadeuteriobenzo[b]pyrene.

Physical properties about Benzo[a]pyrene-1,2,3,4,5,6,7,8,9,10,11,12-d12 are: (1)ACD/LogP: 6.40; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.4; (4)ACD/LogD (pH 7.4): 6.4; (5)#H bond acceptors: 0; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: Å2; (9)Index of Refraction: 1.887; (10)Molar Refractivity: 90.3 cm3; (11)Molar Volume: 196 cm3; (12)Polarizability: 35.8×10-24 cm3; (13)Surface Tension: 63.4 dyne/cm; (14)Density: 1.348 g/cm3; (15)Flash Point: 228.6 °C; (16)Enthalpy of Vaporization: 73.35 kJ/mol; (17)Boiling Point: 495 °C at 760 mmHg; (18)Vapour Pressure: 1.87E-09 mmHg at 25 °C; (19)Melting Point: 177-180 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to skin. It may cause sensitisation by skin contact. What's more, it may cause heritable genetic damage and cancer. It is harmful to the unborn child and may impair fertility. This chemical is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Therefore, this material and its container must be disposed of as hazardous waste. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).  It should be avoided releasing to the environment and exposure.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c5c4c3c(c([2H])c([2H])c2c1c([2H])c([2H])c([2H])c([2H])c1c([2H])c(c23)c([2H])c4[2H])c([2H])c5[2H]
(2) InChI: InChI=1/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
(3) InChIKey: FMMWHPNWAFZXNH-AQZSQYOVEU

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