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| CAS No.: | 68041-22-5 |
|---|---|
| Name: | BENZO[A]PYRENE-7-D |
| Molecular Structure: | |
|
|
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| Formula: | C20H11D |
| Molecular Weight: | 264.22 |
| Synonyms: | Benzo[a]pyrene-7-2H; |
| Density: | 1.291g/cm3 |
| Melting Point: | 176-178 °C(lit.) |
| Boiling Point: | 495 °C at 760 mmHg |
| Flash Point: | 228.6 °C |
| Hazard Symbols: |
 T;  N
|
| Risk Codes: | 45-46-43-50/53 |
| Safety: | 53-45-60-61 |
| Transport Information: | UN 3077 |
| PSA: | 0.00000 |
| LogP: | 5.73720 |
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Specification
The Benzo[a]pyrene-7-d(9CI), with CAS registry number 68041-22-5, belongs to the following product categories: (1)Alphabetical Listings; (2)Stable Isotopes. It has the systematic name of (7-2H)benzo[pqr]tetraphene. Besides this, it is also called Benzo[a]pyrene-7-d. And the chemical formula of this chemical is C20H11D.
Physical properties of Benzo[a]pyrene-7-d(9CI): (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)ACD/BCF (pH 5.5): 43177; (6)ACD/BCF (pH 7.4): 43177; (7)ACD/KOC (pH 5.5): 72359.67; (8)ACD/KOC (pH 7.4): 72359.67; (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: 1.887; (14)Molar Refractivity: 90.3 cm3; (15)Molar Volume: 196 cm3; (16)Polarizability: 35.8×10-24cm3; (17)Surface Tension: 63.4 dyne/cm; (18)Density: 1.291 g/cm3; (19)Flash Point: 228.6 °C; (20)Enthalpy of Vaporization: 73.35 kJ/mol; (21)Boiling Point: 495 °C at 760 mmHg; (22)Vapour Pressure: 1.87E-09 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Benzo[a]pyrene-7-d(9CI) is may cause cancer. This chemical may cause sensitization by skin contact. And it may cause heritable genetic damage. Before using it, avoid exposure - obtain special instructions. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) Secondly it is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment, so avoid release it to the environment. Refer to special instructions / safety data sheets. This material and its container must be disposed of as hazardous waste.
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]c3c2cc1ccc5c4c1c(c2ccc3)ccc4ccc5
(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/i4D
(3)InChIKey: FMMWHPNWAFZXNH-QYKNYGDIEA
(4)Std. InChI: InChI=1S/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/i4D
(5)Std. InChIKey: FMMWHPNWAFZXNH-QYKNYGDISA-N