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CAS No.: | 38239-45-1 |
---|---|
Name: | 5-Bromo-3-methylthiophene-2-carboxylic acid |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C6H5BrO2S |
Molecular Weight: | 221.075 |
Synonyms: | 5-BROMO-3-METHYLTHIOPHENE-2-CARBOXYLIC ACID |
Density: | 1.784 g/cm3 |
Boiling Point: | 321.1 °C at 760 mmHg |
Flash Point: | 148 °C |
PSA: | 65.54000 |
LogP: | 2.51720 |
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The IUPAC name of this chemical is 5-Bromo-3-methylthiophene-2-carboxylic acid. The CAS registry number is 38239-45-1. In addition, the molecular formula is C6H5BrO2S and the molecular weight is 221.07. It should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 2.93; (2)ACD/LogD (pH 5.5): 0.93 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 9.3; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 65.54 Å2; (11)Index of Refraction: 1.629; (12)Molar Refractivity: 44.08 cm3; (13)Molar Volume: 123.9 cm3; (14)Polarizability: 17.47 ×10-24cm3; (15)Surface Tension: 57.1 dyne/cm; (16)Density: 1.784 g/cm3; (17)Flash Point: 148 °C; (18)Enthalpy of Vaporization: 59.41 kJ/mol; (19)Boiling Point: 321.1 °C at 760 mmHg; (20)Vapour Pressure: 0.000126 mmHg at 25°C.
Uses of 5-Bromo-3-methylthiophene-2-carboxylic acid: it can react with L-glutamic acid diethyl ester; hydrochloride to get 2(S)-{[(5-bromo-3-methylthiophene-2-yl)carbonyl]amino}pentanedioic acid diethyl ester. This reaction will need reagents HOBT, diisopropylethylamine amd EDC and solvent dimethylformamide. The reaction time is 18 hours. The yield is about 99%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1sc(Br)cc1C
(2)InChI: InChI=1/C6H5BrO2S/c1-3-2-4(7)10-5(3)6(8)9/h2H,1H3,(H,8,9)
(3)InChIKey: JFFWMBSFXUTFLN-UHFFFAOYAD