3-amino-5-fluorophenol

• ChemBase ID: 241294
• Molecular Formular: C6H6FNO
• Molecular Mass: 127.1163432
• Monoisotopic Mass: 127.04334204
• SMILES: c1(cc(cc(c1)O)F)N
• Canonical SMILES: Nc1cc(O)cc(c1)F
• InChI: InChI=1S/C6H6FNO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H,8H2
• InChIKey: NMAMRLDELSMXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-fluorophenol
• IUPAC Traditional name: 3-amino-5-fluorophenol
• Synonyms: 3-amino-5-fluorophenol

Database IDs

• MDL Number: MFCD12405141
• PubChem SID: 164297204
• PubChem CID: 18457315

CALCULATED PROPERTIES

• Acid pKa: 8.863508
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9824774
• LogD (pH = 7.4): 0.96885026
• Log P: 0.9834565
• Molar Refractivity: 32.9557 cm^3
• Polarizability: 11.7875595 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.772

Product Information

• Purity: 95%