5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid

• ChemBase ID: 262088
• Molecular Formular: C11H6Cl2O2S
• Molecular Mass: 273.13514
• Monoisotopic Mass: 271.94655579
• SMILES: s1c(ccc1c1cc(c(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H6Cl2O2S/c12-7-2-1-6(5-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
• InChIKey: DTTQYQNEMXQJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid
• Synonyms: 5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD01316824
• PubChem SID: 164317998
• PubChem CID: 4328596

CALCULATED PROPERTIES

• Acid pKa: 3.3482327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2587419
• LogD (pH = 7.4): 0.98030186
• Log P: 4.395731
• Molar Refractivity: 64.734 cm^3
• Polarizability: 26.08967 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 5.063

Product Information

• Purity: 95%