4-amino-2-fluorophenol

• ChemBase ID: 6914
• Molecular Formular: C6H6FNO
• Molecular Mass: 127.1163432
• Monoisotopic Mass: 127.04334204
• SMILES: c1c(cc(c(c1)O)F)N
• Canonical SMILES: Nc1ccc(c(c1)F)O
• InChI: InChI=1S/C6H6FNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2
• InChIKey: MXJQJURZHQZLNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-fluorophenol
• IUPAC Traditional name: 4-amino-2-fluorophenol
• Synonyms: 4-Amino-2-fluorophenol; 2-Fluoro-4-Aminophenol; 4-Amino-2-fluorophenol; 3-Fluoro-4-hydroxyaniline; 4-Amino-2-fluorophenol 98%; 4-氨基-2-氟苯酚

Database IDs

• CAS Number: 399-96-2
• MDL Number: MFCD00671760
• PubChem SID: 160970221
• PubChem CID: 2735918

CALCULATED PROPERTIES

• Acid pKa: 9.328142
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9585612
• LogD (pH = 7.4): 0.9779821
• Log P: 0.9834565
• Molar Refractivity: 32.9557 cm^3
• Polarizability: 11.786733 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172°C; 170-172°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%; 98%