5-Chloro-3-methyl-1-benzothiophene-2-carboxylic acid supplier

Name
5-Chloro-3-methyl-1-benzothiophene-2-carboxylic acid
EINECS
CAS No. 50451-84-8
Density 1.474 g/cm³
Solubility
Melting Point 290 °C
Formula C₁₀H₇ClO₂S
Boiling Point 411.7 °C at 760 mmHg
Molecular Weight 226.683
Flash Point 202.8 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols R36/37/38:Irritating to eyes, respiratory system and skin.;
Synonyms benzo[b]thiophene-2-carboxylic acid, 5-chloro-3-methyl-;5-chloro-3-methylbenzo[b]thiophene-2-carboxylic acid;
PSA 65.54000
LogP 3.56130

5-Chloro-3-methyl-1-benzothiophene-2-carboxylic acid Specification

The 5-Chloro-3-methyl-1-benzothiophene-2-carboxylic acid, with the CAS registry number 50451-84-8, is also called benzo[b]thiophene-2-carboxylic acid, 5-chloro-3-methyl-. And the molecular formula of the chemical is C₁₀H₇ClO₂S.

The characteristics of 5-Chloro-3-methyl-1-benzothiophene-2-carboxylic acid are as followings: (1)ACD/LogP: 5.11; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.67; (4)ACD/LogD (pH 7.4): 1.98; (5)ACD/BCF (pH 5.5): 16.48; (6)ACD/BCF (pH 7.4): 3.36; (7)ACD/KOC (pH 5.5): 52.46; (8)ACD/KOC (pH 7.4): 10.71; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.54 Å²; (13)Index of Refraction: 1.695; (14)Molar Refractivity: 59.12 cm³; (15)Molar Volume: 153.7 cm³; (16)Polarizability: 23.44×10^-24cm³; (17)Surface Tension: 61 dyne/cm; (18)Density: 1.474 g/cm³; (19)Flash Point: 202.8 °C; (20)Enthalpy of Vaporization: 70.04 kJ/mol; (21)Boiling Point: 411.7 °C at 760 mmHg; (22)Vapour Pressure: 1.62E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2cc1c(sc(c1C)C(=O)O)cc2
(2)InChI: InChI=1/C10H7ClO2S/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
(3)InChIKey: KEYCXZNZFABITO-UHFFFAOYAO

Product Name

5-Chloro-3-methyl-1-benzothiophene-2-carboxylic acid

5-Chloro-3-methyl-1-benzothiophene-2-carboxylic acid Specification

Related Products

Hot Products