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91219-87-3

Basic Information
CAS No.: 91219-87-3
Name: alpha-(3-(1,1-Dimethylethyl)-2-hydroxyphenyl)-1-methyl-5-nitro-1H-imidazole-2-methanol
Molecular Structure:
Molecular Structure of 91219-87-3 (alpha-(3-(1,1-Dimethylethyl)-2-hydroxyphenyl)-1-methyl-5-nitro-1H-imidazole-2-methanol)
Formula: C15H19N3O4
Molecular Weight: 305.37
Synonyms: ALPHA-(3-(1,1-DIMETHYLETHYL)-2-HYDROXYPHENYL)-1-METHYL-5-NITRO-1H-IMIDAZOLE-2-METHANOL;
Density: 1.3g/cm3
Boiling Point: 510.4°Cat760mmHg
Flash Point: 262.5°C
Safety: Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
PSA: 104.10000
LogP: 2.93630
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  • α-(3-(1,1-DIMETHYLETHYL)-2-HYDROXYPHEN-YL)-1-METHYL-5-NITRO-1H-IMIDAZOLE-2-METHANOL

  • Casno:

    91219-87-3

    α-(3-(1,1-DIMETHYLETHYL)-2-HYDROXYPHEN-YL)-1-METHYL-5-NITRO-1H-IMIDAZOLE-2-METHANOL

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Chemistry

Empirical Formula of alpha-(3-(1,1-Dimethylethyl)-2-hydroxyphenyl)-1-methyl-5-nitro-1H-imidazole-2-methanol (CAS NO.91219-87-3): C15H19N3O4
Molecular Weight: 305.3291 g/mol
Index of Refraction: 1.605
Density: 1.3 g/cm3
Flash Point: 262.5 °C
Enthalpy of Vaporization: 82.25 kJ/mol
Boiling Point: 510.4 °C at 760 mmHg
Vapour Pressure: 3.05E-11 mmHg at 25 °C
Structure of alpha-(3-(1,1-Dimethylethyl)-2-hydroxyphenyl)-1-methyl-5-nitro-1H-imidazole-2-methanol (CAS NO.91219-87-3):
                    
IUPAC Name: 2-Tert-butyl-6-[hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol
Canonical SMILES: CC(C)(C)C1=CC=CC(=C1O)C(C2=NC=C(N2C)[N+](=O)[O-])O
InChI: InChI=1S/C15H19N3O4/c1-15(2,3)10-7-5-6-9(12(10)19)13(20)14-16-8-11(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3
InChIKey: MCNHVAPDUVFZDZ-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mic-sat 1 mg/plate

    JCHEEU    Journal of Chemotherapy. 5 (1993),168.

Safety Profile

Mutation data reported. When heated to decomposition alpha-(3-(1,1-Dimethylethyl)-2-hydroxyphenyl)-1-methyl-5-nitro-1H-imidazole-2-methanol (CAS NO.91219-87-3) emits toxic vapors of NOx.

Specification

 alpha-(3-(1,1-Dimethylethyl)-2-hydroxyphenyl)-1-methyl-5-nitro-1H-imidazole-2-methanol , its cas register number is 91219-87-3. It also can be called EU 11100 ; and 1H-Imidazole-2-methanol, alpha-(3-(1,1-dimethylethyl)-2-hydroxyphenyl)-1-methyl-5-nitro- .