5-(4-bromophenyl)thiophene-2-carboxylic acid

• ChemBase ID: 123761
• Molecular Formular: C11H7BrO2S
• Molecular Mass: 283.14108
• Monoisotopic Mass: 281.93501246
• SMILES: s1c(ccc1c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C11H7BrO2S/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
• InChIKey: VZLAAWUSRTYBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-bromophenyl)thiophene-2-carboxylic acid
• Synonyms: 5-(4-bromophenyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 40133-13-9
• MDL Number: MFCD07375953
• PubChem SID: 162218114
• PubChem CID: 12323208

CALCULATED PROPERTIES

• Acid pKa: 3.3488493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8199925
• LogD (pH = 7.4): 0.54110754
• Log P: 3.9563942
• Molar Refractivity: 62.7472 cm^3
• Polarizability: 25.059408 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.618

Product Information

• Purity: 95%