3-(5-chlorothiophen-2-yl)propanoic acid

• ChemBase ID: 259786
• Molecular Formular: C7H7ClO2S
• Molecular Mass: 190.64728
• Monoisotopic Mass: 189.98552814
• SMILES: s1c(ccc1CCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCc1ccc(s1)Cl
• InChI: InChI=1S/C7H7ClO2S/c8-6-3-1-5(11-6)2-4-7(9)10/h1,3H,2,4H2,(H,9,10)
• InChIKey: NAGMMCFONJGKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chlorothiophen-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-chlorothiophen-2-yl)propanoic acid
• Synonyms: 3-(5-chlorothiophen-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD06823989
• PubChem SID: 164315696
• PubChem CID: 39104795

CALCULATED PROPERTIES

• Acid pKa: 4.0375934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2650608
• LogD (pH = 7.4): -0.39862698
• Log P: 2.7384849
• Molar Refractivity: 42.9752 cm^3
• Polarizability: 17.065264 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%