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54494-61-0

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Basic Information
CAS No.: 54494-61-0
Name: 2-CHLORO-5-METHYLTHIOPHENE-3-CARBOXYLIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 54494-61-0 (2-CHLORO-5-METHYLTHIOPHENE-3-CARBOXYLIC ACID)
Formula: C6H5ClO2S
Molecular Weight: 176.624
Synonyms: 2-Chloro-5-methylthiophene-3-carboxylic acid;
Density: 1.475 g/cm3
Boiling Point: 291.2 °C at 760 mmHg
Flash Point: 129.9 °C
PSA: 65.54000
LogP: 2.40810
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Specification

The CAS registry number of 3-Thiophenecarboxylicacid, 2-chloro-5-methyl- is 54494-61-0. It belongs to the product categories of Thiophene & Benzothiophene; Miscellaneous. This chemical's molecular formula is C6H5ClO2S and molecular weight is 176.62. What's more, its systematic name is called 2-Chloro-5-methylthiophene-3-carboxylic acid.

Physical properties about 3-Thiophenecarboxylicacid, 2-chloro-5-methyl- are: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.5; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.91; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 65.54 Å2; (12)Index of Refraction: 1.606; (13)Molar Refractivity: 41.28 cm3; (14)Molar Volume: 119.6 cm3; (15)Surface Tension: 55.1 dyne/cm; (16)Density: 1.475 g/cm3; (17)Flash Point: 129.9 °C; (18)Enthalpy of Vaporization: 56.04 kJ/mol; (19)Boiling Point: 291.2 °C at 760 mmHg; (20)Vapour Pressure: 0.000906 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1cc(C(=O)O)c(Cl)s1
(2) InChI: InChI=1/C6H5ClO2S/c1-3-2-4(6(8)9)5(7)10-3/h2H,1H3,(H,8,9)
(3) InChIKey: MUQQZXLAGBQFRY-UHFFFAOYAB