[4-(3-bromothiophen-2-yl)phenyl]methanol

• ChemBase ID: 101499
• Molecular Formular: C11H9BrOS
• Molecular Mass: 269.15756
• Monoisotopic Mass: 267.95574791
• SMILES: c1(c(ccs1)Br)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1sccc1Br
• InChI: InChI=1S/C11H9BrOS/c12-10-5-6-14-11(10)9-3-1-8(7-13)2-4-9/h1-6,13H,7H2
• InChIKey: AQBJKGXCOBEPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-bromothiophen-2-yl)phenyl]methanol
• IUPAC Traditional name: [4-(3-bromothiophen-2-yl)phenyl]methanol
• Synonyms: [4-(3-bromothien-2-yl)phenyl]methanol

Database IDs

• CAS Number: 937795-99-8
• MDL Number: MFCD09879972
• PubChem SID: 162086847
• PubChem CID: 24229755

CALCULATED PROPERTIES

• Acid pKa: 14.944075
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.399022
• LogD (pH = 7.4): 3.399022
• Log P: 3.399022
• Molar Refractivity: 62.5228 cm^3
• Polarizability: 25.098207 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%