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13551-89-8

Basic Information
CAS No.: 13551-89-8
Name: 1H-Imidazole-1-ethanol,a-(fluoromethyl)-2-nitro-
Article Data: 7
Cas Database
Molecular Structure:
Molecular Structure of 13551-89-8 (1H-Imidazole-1-ethanol,a-(fluoromethyl)-2-nitro-)
Formula: C6H8FN3O3
Molecular Weight: 189.146
Synonyms: Imidazole-1-ethanol,a-(fluoromethyl)-2-nitro- (8CI);FMISO;Fluoromisonidazole;KU 2210;NSC 292930;Ro 07-0741;SR 1367;
EINECS: N/A
Density: 1.55 g/cm3
Melting Point: N/A
Boiling Point: 433.3 ºC at 760 mmHg
Flash Point: 215.8 ºC
Solubility: N/A
Appearance: Yellow solid
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 83.87000
LogP: 0.64490
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    1H-Imidazole-1-ethanol,a-(fluoromethyl)-2-nitro- cas 13551-89-8Appearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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    Synonyms: 1-FLUORO-3-(2-NITRO-IMIDAZOL-1-YL)-PROPAN-2-OL;1H-IMIDAZOLE-1-ETHANOL, BETA-(FLUOROMETHYL)-2-NITRO-;FLUOROMISONIDAZOLE;FMISO;1-(2-nitro-1-im…

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Specification

The 1H-Imidazole-1-ethanol,a-(fluoromethyl)-2-nitro-, with the CAS registry number 13551-89-8, is also known as 1-Fluoro-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol. This chemical's molecular formula is C6H8FN3O3 and molecular weight is 189.14. What's more, its IUPAC name is called 1-Fluoro-3-(2-nitroimidazol-1-yl)propan-2-ol. Its classification codes are Drug / Therapeutic Agent; Mutation Data; Radiation-Sensitizing Agents.

Physical properties about 1H-Imidazole-1-ethanol,a-(fluoromethyl)-2-nitro- are: (1)ACD/LogP: -0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.52; (4)ACD/LogD (pH 7.4): -0.52; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.42; (8)ACD/KOC (pH 7.4): 12.42; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.87 Å2; (13)Index of Refraction: 1.589; (14) Molar Refractivity: 41.03 cm3; (15)Molar Volume: 121.6 cm3; (16)Surface Tension: 58.3 dyne/cm; (17)Density: 1.55 g/cm3; (18)Flash Point: 215.8 °C; (19)Enthalpy of Vaporization: 72.65 kJ/mol; (20)Boiling Point: 433.3 °C at 760 mmHg; (21)Vapour Pressure: 2.82E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: C1=CN(C(=N1)[N+](=O)[O-])CC(CF)O
(2) InChI: InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2
(3) InChIKey: HIIJZYSUEJYLMX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 620mg/kg (620mg/kg)   Radiation Research. Vol. 91, Pg. 186, 1982.
mouse LD50 unreported 900mg/kg (900mg/kg)   United States Patent Document. Vol. #4371540,