4-methylthiophene-2-carboxylic acid

• ChemBase ID: 18497
• Molecular Formular: C6H6O2S
• Molecular Mass: 142.17564
• Monoisotopic Mass: 142.00885043
• SMILES: c1(scc(c1)C)C(=O)O
• Canonical SMILES: Cc1cc(sc1)C(=O)O
• InChI: InChI=1S/C6H6O2S/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H,7,8)
• InChIKey: YCIVJGQMXZZPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 4-methylthiophene-2-carboxylic acid
• Synonyms: 4-Methyl-thiophene-2-carboxylic acid; 2-Carboxy-4-methylthiophene; 4-Methylthiophene-2-carboxylic acid; 4-Methylthiophene-2-carboxylic acid; 4-甲基噻吩-2-羧酸

Database IDs

• CAS Number: 14282-78-1
• MDL Number: MFCD00089284
• PubChem SID: 160981804; 24882562
• PubChem CID: 2794584

CALCULATED PROPERTIES

• Acid pKa: 3.3412614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.086498074
• LogD (pH = 7.4): -1.3598975
• Log P: 2.0571315
• Molar Refractivity: 35.2453 cm^3
• Polarizability: 13.158709 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-126 °C(lit.); 122-126°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 633550

Packaging
5, 25 g in glass bottle