3-methylthiophene-2-carboxylic acid

• ChemBase ID: 14988
• Molecular Formular: C6H6O2S
• Molecular Mass: 142.17564
• Monoisotopic Mass: 142.00885043
• SMILES: c1c(c(sc1)C(=O)O)C
• Canonical SMILES: OC(=O)c1sccc1C
• InChI: InChI=1S/C6H6O2S/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
• InChIKey: IFLKEBSJTZGCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-methylthiophene-2-carboxylic acid
• Synonyms: 3-methyl-2-thiophenecarboxylic acid; 2-Carboxy-3-methylthiophene; 3-Methyl-2-thenoic acid; 3-Methylthiophene-2-carboxylic acid; 3-Methyl-2-thiophenecarboxylic acid; 3-Methylthiophene-2-carboxylic acid; 3-甲基-2-噻吩羧酸; 3-甲基噻吩-2-羧酸

Database IDs

• CAS Number: 23806-24-8
• EC Number: 245-894-5
• MDL Number: MFCD00005438
• Beilstein Number: 116184
• PubChem SID: 160978295; 24854920
• PubChem CID: 90269

CALCULATED PROPERTIES

• Acid pKa: 3.1712694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2471029
• LogD (pH = 7.4): -1.3932294
• Log P: 2.0571315
• Molar Refractivity: 35.2453 cm^3
• Polarizability: 13.158487 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-144°C; 144-149°C; 146 - 148°C; 147-149 °C(lit.); 147-149°C
• Hydrophobicity(logP): 1.848

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6O2S

DETAILS

Sigma Aldrich - 248207

Packaging
5, 25 g in glass bottle