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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 | Hazard Symbols | N/A | |
Synonyms |
AflatoxinB1-2,3-dichloride |
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
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. |
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 (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))- .