2-amino-1-(4-fluorophenyl)ethan-1-ol

• ChemBase ID: 41554
• Molecular Formular: C8H10FNO
• Molecular Mass: 155.1695032
• Monoisotopic Mass: 155.07464217
• SMILES: c1(ccc(cc1)F)C(O)CN
• Canonical SMILES: NCC(c1ccc(cc1)F)O
• InChI: InChI=1S/C8H10FNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2
• InChIKey: LPKXWVNNGWDLMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(4-fluorophenyl)ethanol
• Synonyms: 2-Amino-1-(4-fluorophenyl)ethan-1-ol; 4-Fluoro-beta-hydroxyphenethylamine; alpha-(Aminomethyl)-4-fluorobenzyl alcohol; 2-amino-1-(4-fluorophenyl)ethanol; 2-Amino-1-(4-fluorophenyl)-1-ethanol

Database IDs

• CAS Number: 456-05-3
• MDL Number: MFCD08056632
• PubChem SID: 162046317
• PubChem CID: 9827

CALCULATED PROPERTIES

• Acid pKa: 14.088569
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3248286
• LogD (pH = 7.4): -1.1099223
• Log P: 0.61138123
• Molar Refractivity: 40.7103 cm^3
• Polarizability: 15.817458 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 63 °C; 60-63°C; 65 - 67°C
• Hydrophobicity(logP): 0.418

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Corrosive/Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%