Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Benzo[b]thiophene-2-carboxylic acid, 3-chloro-6-methyl-, methyl ester |
EINECS | N/A |
CAS No. | 59812-34-9 | Density | 1.343 g/cm3 |
PSA | 54.54000 | LogP | 3.64970 |
Solubility | N/A | Melting Point |
88-92 °C(lit.) |
Formula | C11H9ClO2S | Boiling Point | 355.1 °C at 760 mmHg |
Molecular Weight | 240.71 | Flash Point | 168.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 22-24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate;Methyl 3-chloro-6-methylbenzo[b]thiophene-2-carboxylate; |
Article Data | 3 |
The Benzo[b]thiophene-2-carboxylic acid, 3-chloro-6-methyl-, methyl ester, with the CAS registry number 59812-34-9, is also known as Methyl 3-chloro-6-methylbenzo[b]thiophene-2-carboxylate. It belongs to the product categories of Benzothiophenes; Benzothiophenes Heterocyclic Building Blocks; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks. This chemical's molecular formula is C11H9ClO2S and molecular weight is 240.71. What's more, its systematic name is methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate. You should not breathe dust. When using it, you must avoid contact with skin and eyes. It should be sealed and stored in a cool and dry place.
Physical properties of Benzo[b]thiophene-2-carboxylic acid, 3-chloro-6-methyl-, methyl ester are: (1)ACD/LogP: 5.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.1; (4)ACD/LogD (pH 7.4): 5.1; (5)ACD/BCF (pH 5.5): 4447.7; (6)ACD/BCF (pH 7.4): 4447.7; (7)ACD/KOC (pH 5.5): 14220.94 ; (8)ACD/KOC (pH 7.4): 14220.94; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.54 Å2; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 63.97 cm3; (15)Molar Volume: 179.1 cm3; (16)Polarizability: 25.36×10-24cm3; (17)Surface Tension: 48.4 dyne/cm; (18)Density: 1.343 g/cm3; (19)Flash Point: 168.6 °C; (20)Enthalpy of Vaporization: 60.02 kJ/mol; (21)Boiling Point: 355.1 °C at 760 mmHg; (22)Vapour Pressure: 3.2E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1c2ccc(cc2sc1C(=O)OC)C
(2)InChI: InChI=1S/C11H9ClO2S/c1-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14-2/h3-5H,1-2H3
(3)InChIKey: MGACFENQJJMRFI-UHFFFAOYSA-N