CAS 23806-24-8 | 3-Methyl-2-Thiophenecarboxylic Acid | CAS Number 23806-24-8

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23806-24-8 | 3-Methyl-2-Thiophenecarboxylic Acid

CAS No: 23806-24-8 Catalog No: AG0033R4 MDL No:MFCD00005438

Product Description

Catalog Number:

AG0033R4

Chemical Name:

3-Methyl-2-Thiophenecarboxylic Acid

CAS Number:

23806-24-8

Molecular Formula:

C6H6O2S

Molecular Weight:

142.1756

MDL Number:

MFCD00005438

IUPAC Name:

3-methylthiophene-2-carboxylic acid

InChI:

InChI=1S/C6H6O2S/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)

InChI Key:

IFLKEBSJTZGCJG-UHFFFAOYSA-N

SMILES:

OC(=O)c1sccc1C

EC Number:

245-894-5

Properties

Complexity:

124

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

142.009g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

142.172g/mol

Monoisotopic Mass:

142.009g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

65.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.8

Literature

Title	Journal
Development of potential manufacturing routes for substituted thiophenes--preparation of halogenated 2-thiophenecarboxylic acid derivatives as building blocks for a new family of 2,6-dihaloaryl 1,2,4-triazole insecticides.	Beilstein journal of organic chemistry 20070101
Prediction of genotoxicity of chemical compounds by statistical learning methods.	Chemical research in toxicology 20050601