Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
4-Bromothiophene-2-acetic acid |
EINECS | N/A |
CAS No. | 161942-89-8 | Density | 1.804 g/cm3 |
PSA | 65.54000 | LogP | 2.13770 |
Solubility | N/A | Melting Point |
87-92℃ |
Formula | C6H5BrO2S | Boiling Point | 331.2 °C at 760 mmHg |
Molecular Weight | 221.075 | Flash Point | 154.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26 | Risk Codes | 22-36/37/38 |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
2-Thiopheneacetic acid, 4-bromo-; |
Article Data | 4 |
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