4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid

• ChemBase ID: 231151
• Molecular Formular: C8H7ClO3S
• Molecular Mass: 218.65738
• Monoisotopic Mass: 217.98044276
• SMILES: s1c(ccc1Cl)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C8H7ClO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h2-3H,1,4H2,(H,11,12)
• InChIKey: QVRXRXKGJQLWMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid
• Synonyms: 4-(5-Chloro-thiophen-2-yl)-4-oxo-butyric acid

Database IDs

• CAS Number: 70685-06-2
• MDL Number: MFCD03964581
• PubChem SID: 164287061
• PubChem CID: 2384324

CALCULATED PROPERTIES

• Acid pKa: 3.692835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23294948
• LogD (pH = 7.4): -1.2696676
• Log P: 2.0386782
• Molar Refractivity: 48.2087 cm^3
• Polarizability: 19.044537 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.789

Product Information

• Purity: 95%