Basic Information | Post buying leads | Suppliers |
Name |
5-Chloro-3-methyl-1-benzothiophene-2-carboxylic acid |
EINECS | N/A |
CAS No. | 50451-84-8 | Density | 1.474 g/cm3 |
PSA | 65.54000 | LogP | 3.56130 |
Solubility | N/A | 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 | N/A | Appearance | N/A |
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; |
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