4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid

• ChemBase ID: 235504
• Molecular Formular: C8H6Cl2O3S
• Molecular Mass: 253.10244
• Monoisotopic Mass: 251.94147041
• SMILES: c1(c(sc(c1)Cl)Cl)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1cc(sc1Cl)Cl
• InChI: InChI=1S/C8H6Cl2O3S/c9-6-3-4(8(10)14-6)5(11)1-2-7(12)13/h3H,1-2H2,(H,12,13)
• InChIKey: LAGSROSYUIBCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid
• Synonyms: 4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD11642116
• PubChem SID: 164291414
• PubChem CID: 17764612

CALCULATED PROPERTIES

• Acid pKa: 3.4258885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6134815
• LogD (pH = 7.4): -0.7199457
• Log P: 2.6762793
• Molar Refractivity: 52.3893 cm^3
• Polarizability: 21.080637 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.258

Product Information

• Purity: 95%