3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 14124
• Molecular Formular: C10H7ClO2S
• Molecular Mass: 226.67938
• Monoisotopic Mass: 225.98552814
• SMILES: c1(sc2c(c1Cl)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)sc(c2Cl)C(=O)O
• InChI: InChI=1S/C10H7ClO2S/c1-5-2-3-6-7(4-5)14-9(8(6)11)10(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: KWGVHWHFCFSQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid; 3-Chloro-6-methylbenzo[b]thiophene-2-carboxylic acid; 3-Chloro-6-methylbenzo[b]thiophene-2-carboxylic acid; 3-氯-6-甲基苯并[b]噻吩-2-羧酸

Database IDs

• CAS Number: 34576-96-0
• MDL Number: MFCD00687576
• PubChem SID: 24883487; 160977431
• PubChem CID: 815185

CALCULATED PROPERTIES

• Acid pKa: 3.214557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4931513
• LogD (pH = 7.4): 0.31391218
• Log P: 3.756759
• Molar Refractivity: 56.2844 cm^3
• Polarizability: 22.527119 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C; 271-275 °C(lit.)
• Hydrophobicity(logP): 3.702

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H7ClO2S

DETAILS

Sigma Aldrich - 646814

Packaging
1, 5 g in glass bottle