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

• ChemBase ID: 83214
• Molecular Formular: C11H9ClO2S
• Molecular Mass: 240.70596
• Monoisotopic Mass: 240.00117821
• SMILES: s1c(c(c2c1ccc(c2)Cl)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1sc2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C11H9ClO2S/c1-6-8-4-7(12)2-3-9(8)15-10(6)5-11(13)14/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: QNJIHQOPIPJYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid
• IUPAC Traditional name: tianafac
• Synonyms: 2-(5-Chloro-3-methylbenzo[b]thiophen-2-yl)acetic acid 96%; 2-(5-chloro-3-methylbenzo[b]thiophen-2-yl)acetic acid

Database IDs

• CAS Number: 51527-19-6
• MDL Number: MFCD00052300
• PubChem SID: 162070333
• PubChem CID: 68686

CALCULATED PROPERTIES

• Acid pKa: 4.7416387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9094684
• LogD (pH = 7.4): 1.1324352
• Log P: 3.7369244
• Molar Refractivity: 60.3358 cm^3
• Polarizability: 24.318142 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 95+%