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

• ChemBase ID: 24776
• Molecular Formular: C10H7ClO3S
• Molecular Mass: 242.67878
• Monoisotopic Mass: 241.98044276
• SMILES: c1(sc2c(c1Cl)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)sc(c2Cl)C(=O)O
• InChI: InChI=1S/C10H7ClO3S/c1-14-5-2-3-6-7(4-5)15-9(8(6)11)10(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: LEAIEMOBUHEQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methoxy-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-methoxy-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-Chloro-6-methoxy-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 310390-60-4
• MDL Number: MFCD00448910
• PubChem SID: 160988083
• PubChem CID: 693153

CALCULATED PROPERTIES

• Acid pKa: 3.2157297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8231622
• LogD (pH = 7.4): -0.3569682
• Log P: 3.0856664
• Molar Refractivity: 57.7064 cm^3
• Polarizability: 23.311556 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.027

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%