3-(4-chlorothiophen-2-yl)propanoic acid

• ChemBase ID: 277184
• Molecular Formular: C7H7ClO2S
• Molecular Mass: 190.64728
• Monoisotopic Mass: 189.98552814
• SMILES: c1c(scc1Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc(cs1)Cl
• InChI: InChI=1S/C7H7ClO2S/c8-5-3-6(11-4-5)1-2-7(9)10/h3-4H,1-2H2,(H,9,10)
• InChIKey: AGGRDDNHSGUWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorothiophen-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4-chlorothiophen-2-yl)propanoic acid
• Synonyms: 3-(4-chlorothiophen-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD18324747
• PubChem SID: 164333094
• PubChem CID: 54594535

CALCULATED PROPERTIES

• Acid pKa: 4.1569843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2130117
• LogD (pH = 7.4): -0.48976967
• Log P: 2.5724888
• Molar Refractivity: 43.8153 cm^3
• Polarizability: 17.026226 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%