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6-Sulfooxymethylbenzo(a)pyrene

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Name

6-Sulfooxymethylbenzo(a)pyrene

EINECS N/A
CAS No. 71839-05-9 Density 1.527g/cm3
PSA 71.98000 LogP 6.13740
Solubility N/A Melting Point N/A
Formula C21H14 O4 S Boiling Point N/A
Molecular Weight 362.41 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Mutation data reported. When heated to decomposition it emits toxic vapors of SOx. Risk Codes N/A
Molecular Structure Molecular Structure of 71839-05-9 (6-sulfooxymethylbenzo(a)pyrene) Hazard Symbols N/A
Synonyms

6-Sulfooxymethylbenzo[a]pyrene

 

6-Sulfooxymethylbenzo(a)pyrene Chemical Properties

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

6-Sulfooxymethylbenzo(a)pyrene 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.

6-Sulfooxymethylbenzo(a)pyrene 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.

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