2-amino-1-(3-fluorophenyl)ethan-1-ol

• ChemBase ID: 264569
• Molecular Formular: C8H10FNO
• Molecular Mass: 155.1695032
• Monoisotopic Mass: 155.07464217
• SMILES: c1(cc(F)ccc1)C(O)CN
• Canonical SMILES: NCC(c1cccc(c1)F)O
• InChI: InChI=1S/C8H10FNO/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8,11H,5,10H2
• InChIKey: KLIPUNKCUPNMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(3-fluorophenyl)ethanol
• Synonyms: 2-amino-1-(3-fluorophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09041574
• PubChem SID: 164320479
• PubChem CID: 35800

CALCULATED PROPERTIES

• Acid pKa: 14.004106
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.315916
• LogD (pH = 7.4): -1.0698441
• Log P: 0.61138123
• Molar Refractivity: 40.7103 cm^3
• Polarizability: 15.817438 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 0.418

Product Information

• Purity: 95%