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| CAS No.: | 49852-84-8 |
|---|---|
| Name: | 6-CHLOROMETHYLBENZO(A)PYRENE |
| Molecular Structure: | |
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| Formula: | C21H13Cl |
| Molecular Weight: | 300.79 |
| Synonyms: | 6-Chlormethyl-13C-benzopyren;6-Chlormethylbenzpyren;6-Chlormethylbenzo[a]pyren;6-(chloromethyl)benzo[pqr]tetraphene;BENZO(a)PYRENE,6-CHLOROMETHYL;6-Chloromethylbenzo(a)pyrene; |
| Density: | 1.344g/cm3 |
| Boiling Point: | 521.9°Cat760mmHg |
| Flash Point: | 243.6°C |
| Safety: | Questionable carcinogen with experimental carcinogenic and neoplastigenic data. Mutation data reported. When heated to decomposition it emits very toxic fumes of Cl−. See also CHLORINATED HYDROCARBONS, AROMATIC. |
| PSA: | 0.00000 |
| LogP: | 6.47600 |
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Chemistry
IUPAC Name: 6-(chloromethyl)benzo[a]pyrene
Empirical Formula: C21H13Cl
Molecular Weight: 300.7809g/mol
Structure of 6-(Chloromethyl)benzo(a)pyrene (CAS NO.49852-84-8):
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Index of Refraction: 1.851
Molar Refractivity: 100.07 cm3
Molar Volume: 223.7 cm3
Polarizability: 39.67×10-24cm3
Surface Tension: 62.3 dyne/cm
Density: 1.344 g/cm3
Flash Point: 243.6 °C
Enthalpy of Vaporization: 76.52 kJ/mol
Boiling Point: 521.9 °C at 760 mmHg
Vapour Pressure: 1.81E-10 mmHg at 25°C
Classification Code: Mutation data, Tumor data
Canonical SMILES: C1=CC=C2C(=C1)C3=C4C(=C2CCl)C=CC5=CC=CC(=C54)C=C3
InChI: InChI=1S/C21H13Cl/c22-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11H,12H2
InChIKey: FRHNMMRZSKOSOL-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | mmo-sat 750 ng/plate | CBINA8 Chemico-Biological Interactions. 56 (1985),101. | ||
| 2. | scu-rat TDLo:100 mg/kg/40D-I:CAR | JMCMAR Journal of Medicinal Chemistry. 16 (1973),714. |
Safety Profile
Questionable carcinogen with experimental carcinogenic and neoplastigenic data. Mutation data reported. When heated to decomposition it emits very toxic fumes of Cl−. See also CHLORINATED HYDROCARBONS, AROMATIC.
Specification
6-(Chloromethyl)benzo(a)pyrene , its cas register number is 49852-84-8. It also can be called BRN 2056882 ; CCRIS 2523 . When 6-(Chloromethyl)benzo(a)pyrene (CAS NO.49852-84-8) is heated to decomposition, it emits very toxic fumes of Cl−.