2-(5-chloro-1-benzothiophen-3-yl)acetic acid

• ChemBase ID: 83203
• Molecular Formular: C10H7ClO2S
• Molecular Mass: 226.67938
• Monoisotopic Mass: 225.98552814
• SMILES: s1cc(c2c1ccc(c2)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1csc2c1cc(Cl)cc2
• InChI: InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
• InChIKey: QQKKTOPRRGBBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1-benzothiophen-3-yl)acetic acid
• IUPAC Traditional name: (5-chloro-1-benzothiophen-3-yl)acetic acid
• Synonyms: 2-(5-chloro-1-benzothiophen-3-yl)acetic acid; 2-(5-chlorobenzo[b]thiophen-3-yl)acetic acid

Database IDs

• CAS Number: 17266-30-7
• MDL Number: MFCD00052308
• PubChem SID: 162070322
• PubChem CID: 205058

CALCULATED PROPERTIES

• Acid pKa: 4.536445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.083852
• LogD (pH = 7.4): 0.3117832
• Log P: 3.0910635
• Molar Refractivity: 55.5105 cm^3
• Polarizability: 22.562983 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 3.189

Product Information

• Purity: 95%; 97%