Products Categories
CAS No.: | 265652-39-9 |
---|---|
Name: | 4-Bromo-3-methylthiophenecarboxylic acid |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C6H5BrO2S |
Molecular Weight: | 221.07 |
Synonyms: | 4-Bromo-3-methylthiophene-2-carboxylic acid; |
Density: | 1.784 g/cm3 |
Boiling Point: | 323.674 °C at 760 mmHg |
Flash Point: | 149.553 °C |
PSA: | 65.54000 |
LogP: | 2.51720 |
What can I do for you?
Get Best Price
The 4-Bromo-3-methylthiophenecarboxylic acid, with the CAS registry number 265652-39-9, is also known as 2-Thiophenecarboxylic acid, 4-bromo-3-methyl-. It belongs to the product category of Thiophene & Benzothiophene. This chemical's molecular formula is C6H5BrO2S and molecular weight is 221.07. What's more, both its IUPAC name and systematic name are the same which is called 4-Bromo-3-methylthiophene-2-carboxylic acid.
Physical properties about 4-Bromo-3-methylthiophenecarboxylic acid are: (1)ACD/LogP: 3.143; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): 0.10; (5)ACD/BCF (pH 5.5): 2.22; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 18.82; (8)ACD/KOC (pH 7.4): 1.09; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 65.54 Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 44.082 cm3; (15)Molar Volume: 123.902 cm3; (16)Polarizability: 17.476×10-24cm3; (17)Surface Tension: 57.17 dyne/cm; (18)Density: 1.784 g/cm3; (19)Flash Point: 149.553 °C; (20)Enthalpy of Vaporization: 59.711 kJ/mol; (21)Boiling Point: 323.674 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1scc(Br)c1C
(2) InChI: InChI=1S/C6H5BrO2S/c1-3-4(7)2-10-5(3)6(8)9/h2H,1H3,(H,8,9)
(3) InChIKey: TUVDPNVBUMLEHW-UHFFFAOYSA-N