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Aflatoxin B1 2,3-dichloride

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Name

Aflatoxin B1 2,3-dichloride

EINECS N/A
CAS No. 58209-98-6 Density 1.66g/cm3
PSA 87.71000 LogP 1.18180
Solubility N/A Melting Point N/A
Formula C17H12 Cl2 O6 Boiling Point 588.1°Cat760mmHg
Molecular Weight 383.185 Flash Point 240.3°C
Transport Information N/A Appearance N/A
Safety Questionable carcinogen with experimental neoplastigenic data. Human mutation data reported. When heated to decomposition it emits toxic fumes of Cl. See also various aflatoxins. Risk Codes N/A
Molecular Structure Molecular Structure of 58209-98-6 (aflatoxin B1 dichloride) Hazard Symbols N/A
Synonyms

AflatoxinB1-2,3-dichloride

 

Aflatoxin B1 2,3-dichloride Chemical Properties

The Molecular Structure of Aflatoxin B1 2,3-dichloride (CAS NO.58209-98-6):
Molecular Formula: C17H12Cl2O6
Molecular Weight: 383.179580 g/mol
Nominal Mass: 382 Da
Average Mass: 383.1796 Da
Monoisotopic Mass: 382.001094 Da 
Classification: Mutation data,Tumor data
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 0.88
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 5.5): 2.75
ACD/BCF (pH 7.4): 2.75
ACD/KOC (pH 5.5): 71.73
ACD/KOC (pH 7.4): 71.73 
Polar Surface Area: 71.06Å2
Index of Refraction: 1.667
Molar Refractivity: 85.72 cm3
Molar Volume: 230.1 cm3
Surface Tension: 67.9 dyne/cm
Density: 1.66 g/cm3
Flash Point: 240.3 °C
Enthalpy of Vaporization: 87.8 kJ/mol
Boiling Point: 588.1 °C at 760 mmHg
Vapour Pressure: 8.22E-14 mmHg at 25°C
InChI:InChI=1/C17H12Cl2O6/c1-22-7-4-8-11(12-13(18)15(19)25-17(12)23-8)14-10(7)5-2-3-6(20)9(5)16(21)24-14/h4,12-13,15,17H,2-3H2,1H3/t12-,13-,15-,17+/m1/s1
Smiles:c12C(CCc2c2c(cc3c([C@H]4[C@@H](O[C@H]([C@@H]4Cl)Cl)O3)c2oc1=O)OC)=O

Aflatoxin B1 2,3-dichloride Toxicity Data With Reference

1.    

dnd-hmn:fbr 4 µmol/L

    CBINA8    Chemico-Biological Interactions. 50 (1984),59.
2.    

msc-hmn:fbr 4 nmol/L

    CBINA8    Chemico-Biological Interactions. 50 (1984),59.
3.    

sln-dmg-par 200 nmol/L

    CNREA8    Cancer Research. 38 (1978),2608.

Aflatoxin B1 2,3-dichloride Safety Profile

Questionable carcinogen with experimental neoplastigenic data. Human mutation data reported. When heated to decomposition it emits toxic fumes of Cl. See also various aflatoxins.

Aflatoxin B1 2,3-dichloride Specification

 Aflatoxin B1 2,3-dichloride (CAS NO.58209-98-6) is also called as 2,3-Dichloroaflatoxin B(sub 1) ; Aflatoxin B1 2,3-dichloride ; Aflatoxin B1 dichloride ; Aflatoxin B1-2,3-dichloride ; Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a,8,9,9a-hexahydro-8,9-dichloro-4-methoxy-, (6aS-(6a-alpha,8-beta,9-alpha,9a-alpha))- .

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