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4-Bromo-3-methyl-isothiazol-5-ylamine

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Name

4-Bromo-3-methyl-isothiazol-5-ylamine

EINECS N/A
CAS No. 85508-99-2 Density 1.806 g/cm3
PSA 67.15000 LogP 2.37740
Solubility N/A Melting Point 102-106°C
Formula C4H5BrN2S Boiling Point 154.5 °C at 760 mmHg
Molecular Weight 193.067 Flash Point 47.2 °C
Transport Information N/A Appearance N/A
Safety 26-39 Risk Codes 22-37/38-41
Molecular Structure Molecular Structure of 85508-99-2 (4-Bromo-3-methyl-isothiazol-5-ylamine) Hazard Symbols Xn
Synonyms

4-Bromo-3-methylisothiazol-5-amine;

 

4-Bromo-3-methyl-isothiazol-5-ylamine Specification

The 4-Bromo-3-methyl-isothiazol-5-ylamine, with the CAS registry number of 85508-99-2, is also known as 4-Bromo-3-methylisothiazol-5-amine. Its molecular formula is C4H5BrN2S and molecular weight is 193.0649. What's more, its IUPAC name is 4-Bromo-3-methyl-1,2-thiazol-5-amine.

Physical properties about the 4-Bromo-3-methyl-isothiazol-5-ylamine are: (1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): 1.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.76; (7)ACD/KOC (pH 5.5): 13.71; (8)ACD/KOC (pH 7.4): 103.6; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 67.15 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 39.47 cm3; (15)Molar Volume: 106.8 cm3; (16)Surface Tension: 60.8 dyne/cm; (17)Density: 1.806 g/cm3; (18)Flash Point: 47.2 °C; (19)Enthalpy of Vaporization: 39.13 kJ/mol; (20)Boiling Point: 154.5 °C at 760 mmHg; (21)Vapour Pressure: 3.17 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Nc1snc(C)c1Br
(2) InChI: InChI=1/C4H5BrN2S/c1-2-3(5)4(6)8-7-2/h6H2,1H3
(3) InChIKey: IICJMPBBIYDDKJ-UHFFFAOYAO

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