4-amino-3-fluorophenol

• ChemBase ID: 6911
• Molecular Formular: C6H6FNO
• Molecular Mass: 127.1163432
• Monoisotopic Mass: 127.04334204
• SMILES: c1cc(c(cc1O)F)N
• Canonical SMILES: Oc1ccc(c(c1)F)N
• InChI: InChI=1S/C6H6FNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2
• InChIKey: MNPLTKHJEAFOCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 399-95-1
• EC Number: 402-230-0
• MDL Number: MFCD00077452
• PubChem SID: 160970218
• PubChem CID: 2735919

CALCULATED PROPERTIES

• Acid pKa: 9.480537
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.98002326
• LogD (pH = 7.4): 0.9798278
• Log P: 0.9834565
• Molar Refractivity: 32.9557 cm^3
• Polarizability: 11.787506 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Dark Brown Solid
• Melting Point: 131-140°C; 135-137°C; 137 - 139°C; 137-140°C
• Hydrophobicity(logP): 0.611

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT, STORED UNDER ARGON; Toxic
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN3077
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 45-22-43-51/53
• Safety Statements: 53-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Hazard statements: H350-H302-H317-H411-H401
• GHS Precautionary statements: P273-P201-P309-P310

Product Information

• Purity: 95%; 96%; 97%