2-amino-1-(4-chloro-3-fluorophenyl)ethan-1-ol

• ChemBase ID: 244897
• Molecular Formular: C8H9ClFNO
• Molecular Mass: 189.6145632
• Monoisotopic Mass: 189.03566981
• SMILES: c1(cc(ccc1Cl)C(O)CN)F
• Canonical SMILES: NCC(c1ccc(c(c1)F)Cl)O
• InChI: InChI=1S/C8H9ClFNO/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,8,12H,4,11H2
• InChIKey: WDOYAQYYHFJEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-chloro-3-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(4-chloro-3-fluorophenyl)ethanol
• Synonyms: 2-amino-1-(4-chloro-3-fluorophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD16069482
• PubChem SID: 164300807
• PubChem CID: 61652641

CALCULATED PROPERTIES

• Acid pKa: 13.978467
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7117915
• LogD (pH = 7.4): -0.46545398
• Log P: 1.215426
• Molar Refractivity: 45.5151 cm^3
• Polarizability: 17.768837 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.131

Product Information

• Purity: 95%