3-amino-4-fluorophenol

• ChemBase ID: 67485
• Molecular Formular: C6H6FNO
• Molecular Mass: 127.1163432
• Monoisotopic Mass: 127.04334204
• SMILES: c1(cc(c(cc1)F)N)O
• Canonical SMILES: Oc1ccc(c(c1)N)F
• InChI: InChI=1S/C6H6FNO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H,8H2
• InChIKey: VJCSFNNTQGRAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-fluorophenol
• IUPAC Traditional name: 3-amino-4-fluorophenol
• Synonyms: 2-Fluoro-5-hydroxyaniline; 3-Amino-4-fluorophenol 99%; 3-Amino-4-fluorophenol

Database IDs

• CAS Number: 62257-16-3
• MDL Number: MFCD09033850
• PubChem SID: 162033220
• PubChem CID: 13519180

CALCULATED PROPERTIES

• Acid pKa: 9.493355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9832942
• LogD (pH = 7.4): 0.9799855
• Log P: 0.9834565
• Molar Refractivity: 32.9557 cm^3
• Polarizability: 11.788518 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%