2-amino-1-(3,4-difluorophenyl)ethan-1-ol

• ChemBase ID: 256608
• Molecular Formular: C8H9F2NO
• Molecular Mass: 173.1599664
• Monoisotopic Mass: 173.06522035
• SMILES: c1(cc(ccc1F)C(O)CN)F
• Canonical SMILES: NCC(c1ccc(c(c1)F)F)O
• InChI: InChI=1S/C8H9F2NO/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,8,12H,4,11H2
• InChIKey: CXJWXUGRWAXKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10145-04-7
• MDL Number: MFCD09042070
• PubChem SID: 164312518
• PubChem CID: 16768445

CALCULATED PROPERTIES

• Acid pKa: 13.974636
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1753442
• LogD (pH = 7.4): -0.9364506
• Log P: 0.75408316
• Molar Refractivity: 40.9267 cm^3
• Polarizability: 15.578311 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 0.491

Product Information

• Purity: 95%