(1S)-1-(2-fluorophenyl)ethan-1-ol

• ChemBase ID: 93305
• Molecular Formular: C8H9FO
• Molecular Mass: 140.1548632
• Monoisotopic Mass: 140.06374313
• SMILES: Fc1c(cccc1)[C@H](C)O
• Canonical SMILES: C[C@@H](c1ccccc1F)O
• InChI: InChI=1S/C8H9FO/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,1H3/t6-/m0/s1
• InChIKey: SXFYVXSOEBCFLV-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2-fluorophenyl)ethanol
• Synonyms: (S)-2-Fluoro-alpha-methylbenzyl alcohol; (1S)-1-(2-Fluorophenyl)ethan-1-ol

Database IDs

• CAS Number: 171032-87-4
• MDL Number: MFCD03092992
• PubChem SID: 162079990
• PubChem CID: 7023576

CALCULATED PROPERTIES

• Acid pKa: 14.416488
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.765173
• LogD (pH = 7.4): 1.765173
• Log P: 1.765173
• Molar Refractivity: 37.5091 cm^3
• Polarizability: 14.287999 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant