4-(3-bromothiophen-2-yl)benzoic acid

• ChemBase ID: 101496
• Molecular Formular: C11H7BrO2S
• Molecular Mass: 283.14108
• Monoisotopic Mass: 281.93501246
• SMILES: c1(c(ccs1)Br)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1sccc1Br
• InChI: InChI=1S/C11H7BrO2S/c12-9-5-6-15-10(9)7-1-3-8(4-2-7)11(13)14/h1-6H,(H,13,14)
• InChIKey: WAOAWGITQLHUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromothiophen-2-yl)benzoic acid
• IUPAC Traditional name: 4-(3-bromothiophen-2-yl)benzoic acid
• Synonyms: 4-(3-bromothien-2-yl)benzoic acid

Database IDs

• CAS Number: 930111-09-4
• MDL Number: MFCD09879966
• PubChem SID: 162088832
• PubChem CID: 24229749

CALCULATED PROPERTIES

• Acid pKa: 3.9392993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.256115
• LogD (pH = 7.4): 0.63110995
• Log P: 3.8239548
• Molar Refractivity: 62.9631 cm^3
• Polarizability: 25.045815 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%