(1S)-1-(3-fluorophenyl)ethan-1-ol

• ChemBase ID: 93308
• Molecular Formular: C8H9FO
• Molecular Mass: 140.1548632
• Monoisotopic Mass: 140.06374313
• SMILES: Fc1cccc(c1)[C@@H](O)C
• Canonical SMILES: Fc1cccc(c1)[C@@H](O)C
• InChI: InChI=1S/C8H9FO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3/t6-/m0/s1
• InChIKey: YESOPGLEIJQAEF-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(3-fluorophenyl)ethanol
• Synonyms: (S)-1-(3-Fluorophenyl)ethanol; (1S)-1-(3-fluorophenyl)ethan-1-ol

Database IDs

• CAS Number: 126534-32-5
• MDL Number: MFCD03092996
• PubChem SID: 162079993
• PubChem CID: 6993804

CALCULATED PROPERTIES

• Acid pKa: 14.671869
• 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: 14.28818 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.556

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%