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71839-05-9

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Basic Information
CAS No.: 71839-05-9
Name: 6-sulfooxymethylbenzo(a)pyrene
Molecular Structure:
Molecular Structure of 71839-05-9 (6-sulfooxymethylbenzo(a)pyrene)
Formula: C21H14 O4 S
Molecular Weight: 362.41
Synonyms: 6-Sulfooxymethylbenzo[a]pyrene
Density: 1.527g/cm3
Safety: Mutation data reported. When heated to decomposition it emits toxic vapors of SOx.
PSA: 71.98000
LogP: 6.13740
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Chemistry

IUPAC Name: Benzo[a]pyren-6-ylmethyl hydrogen sulfate
Synonyms of 6-Sulfooxymethylbenzo(a)pyrene (CAS NO.71839-05-9): Benzo(a)pyrene-6-methanol, hydrogen sulfate
CAS NO: 71839-05-9
Molecular Formula: C21H14O4S
Molecular Weight: 362.3985
Molecular Structure:
H bond acceptors: 4
H bond donors: 1
Freely Rotating Bonds: 3
Polar Surface Area: 60.98 Å2
Index of Refraction: 1.849
Molar Refractivity: 105.95 cm3
Molar Volume: 237.3 cm3
Surface Tension: 80 dyne/cm
Density: 1.527 g/cm3
InChI: InChI=1/C21H14O4S/c22-26(23,24)25-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11H,12H2,(H,22,23,24)
InChIKey: WPJPSIKNQCJUCP-UHFFFAOYAD
Std. InChI: InChI=1S/C21H14O4S/c22-26(23,24)25-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11H,12H2,(H,22,23,24)
Std. InChIKey: WPJPSIKNQCJUCP-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mic-sat 1 µmol/L

     CRNGDP    Carcinogenesis. 15 (1994),917.
2.    

msc-ham-lng 250 nmol/L

     MUREAV    Mutation Research. 397 (1998),263.
3.    

add-unr-lym 3 µmol/L

     CRNGDP    Carcinogenesis. 15 (1994),917.

Safety Profile

Mutation data reported. When 6-Sulfooxymethylbenzo(a)pyrene (CAS NO.71839-05-9) is heated to decomposition, it emits toxic vapors of SOx.