[4-(thiophen-2-ylmethyl)phenyl]methanol

• ChemBase ID: 101522
• Molecular Formular: C12H12OS
• Molecular Mass: 204.28808
• Monoisotopic Mass: 204.060886
• SMILES: s1c(ccc1)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)Cc1cccs1
• InChI: InChI=1S/C12H12OS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7,13H,8-9H2
• InChIKey: MJRUXWBVBNJBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(thiophen-2-ylmethyl)phenyl]methanol
• IUPAC Traditional name: [4-(thiophen-2-ylmethyl)phenyl]methanol
• Synonyms: [4-(thien-2-ylmethyl)phenyl]methanol

Database IDs

• CAS Number: 1031843-62-5
• MDL Number: MFCD11055264
• PubChem SID: 162087114
• PubChem CID: 26343646

CALCULATED PROPERTIES

• Acid pKa: 15.025768
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2105715
• LogD (pH = 7.4): 3.2105715
• Log P: 3.2105715
• Molar Refractivity: 59.655 cm^3
• Polarizability: 22.787125 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%