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

• ChemBase ID: 236612
• Molecular Formular: C8H8Cl2O2S
• Molecular Mass: 239.11892
• Monoisotopic Mass: 237.96220586
• SMILES: s1c(c(cc1Cl)CCCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCCc1cc(sc1Cl)Cl
• InChI: InChI=1S/C8H8Cl2O2S/c9-6-4-5(8(10)13-6)2-1-3-7(11)12/h4H,1-3H2,(H,11,12)
• InChIKey: YVWAQSHXWYMXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11642200
• PubChem SID: 164292522
• PubChem CID: 23434137

CALCULATED PROPERTIES

• Acid pKa: 3.7958672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1144674
• LogD (pH = 7.4): 0.5563791
• Log P: 3.8206546
• Molar Refractivity: 51.6028 cm^3
• Polarizability: 20.896378 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 3.411

Product Information

• Purity: 95%