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

• ChemBase ID: 235368
• Molecular Formular: C7H7ClO2S
• Molecular Mass: 190.64728
• Monoisotopic Mass: 189.98552814
• SMILES: c1(sc(cc1)Cl)C(C(=O)O)C
• Canonical SMILES: CC(c1ccc(s1)Cl)C(=O)O
• InChI: InChI=1S/C7H7ClO2S/c1-4(7(9)10)5-2-3-6(8)11-5/h2-4H,1H3,(H,9,10)
• InChIKey: ICJNKWMKSITEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14529722
• PubChem SID: 164291278
• PubChem CID: 61336076

CALCULATED PROPERTIES

• Acid pKa: 3.8785956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2105699
• LogD (pH = 7.4): -0.3876156
• Log P: 2.8369024
• Molar Refractivity: 42.7947 cm^3
• Polarizability: 17.065084 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.124

Product Information

• Purity: 95%