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

• ChemBase ID: 58221
• Molecular Formular: C8H10FNO
• Molecular Mass: 155.1695032
• Monoisotopic Mass: 155.07464217
• SMILES: c1(ccc(cc1)F)C(N)CO
• Canonical SMILES: OCC(c1ccc(cc1)F)N
• InChI: InChI=1S/C8H10FNO/c9-7-3-1-6(2-4-7)8(10)5-11/h1-4,8,11H,5,10H2
• InChIKey: SRQPEYLZIUEVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-2-(4-fluorophenyl)ethanol
• Synonyms: 2-Amino-2-(4-fluorophenyl)ethanol

Database IDs

• CAS Number: 140373-17-7
• MDL Number: MFCD11213644
• PubChem SID: 162062984
• PubChem CID: 14853201

CALCULATED PROPERTIES

• Acid pKa: 15.039411
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.313674
• LogD (pH = 7.4): -1.060217
• Log P: 0.61138123
• Molar Refractivity: 40.7103 cm^3
• Polarizability: 15.819042 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false