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CAS No.: | 161942-89-8 |
---|---|
Name: | 4-Bromothiophene-2-acetic acid |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C6H5BrO2S |
Molecular Weight: | 221.075 |
Synonyms: | 2-Thiopheneacetic acid, 4-bromo-; |
Density: | 1.804 g/cm3 |
Melting Point: | 87-92℃ |
Boiling Point: | 331.2 °C at 760 mmHg |
Flash Point: | 154.1 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22-36/37/38 |
Safety: | 26 |
PSA: | 65.54000 |
LogP: | 2.13770 |
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The 4-Bromothiophene-2-acetic acid, with the CAS registry number of 161942-89-8, is also known as 2-Thiopheneacetic acid, 4-bromo-. Its molecular formula is C6H5BrO2S and molecular weight is 221.0717. What's more, its systematic name is (4-Bromothiophen-2-yl)acetic acid.
Physical properties about the 4-Bromothiophene-2-acetic acid are: (1)ACD/LogP: 1.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.45; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 9.08; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 65.54 Å2; (12)Index of Refraction: 1.627; (13)Molar Refractivity: 43.44 cm3; (14)Molar Volume: 122.5 cm3; (15)Surface Tension: 58.7 dyne/cm; (16)Density: 1.804 g/cm3; (17)Flash Point: 154.1 °C; (18)Enthalpy of Vaporization: 60.57 kJ/mol; (19)Boiling Point: 331.2 °C at 760 mmHg; (20)Vapour Pressure: 6.33E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)Cc1cc(Br)cs1
(2) InChI: InChI=1/C6H5BrO2S/c7-4-1-5(10-3-4)2-6(8)9/h1,3H,2H2,(H,8,9)
(3) InChIKey: RQLBAXZWESSFHI-UHFFFAOYAK