2-amino-5-fluorophenol

• ChemBase ID: 14985
• Molecular Formular: C6H6FNO
• Molecular Mass: 127.1163432
• Monoisotopic Mass: 127.04334204
• SMILES: c1(ccc(c(c1)O)N)F
• Canonical SMILES: Fc1ccc(c(c1)O)N
• InChI: InChI=1S/C6H6FNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2
• InChIKey: IIDUNAVOCYMUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-fluorophenol
• IUPAC Traditional name: 2-amino-5-fluorophenol
• Synonyms: 2-Amino-5-fluorophenol; 4-Fluoro-2-hydroxyaniline; 2-Amino-5-fluorophenol 98%; 2-Hydroxy-4-fluoroaniline; 2-Amino-5-fluorophenol; (4-Fluoro-2-hydroxyphenyl)amine; 5-Fluoro-2-aminophenol; 2-AMino-5-Fluoro phenol; 2-氨基-5-氟苯酚

Database IDs

• CAS Number: 53981-24-1
• MDL Number: MFCD00671759
• PubChem SID: 160978292
• PubChem CID: 185763

CALCULATED PROPERTIES

• Acid pKa: 9.2602625
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9739152
• LogD (pH = 7.4): 0.9773087
• Log P: 0.9834565
• Molar Refractivity: 32.9557 cm^3
• Polarizability: 11.788316 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Dark Beige Solid
• Melting Point: >116°C (dec.); 135-140°C
• Hydrophobicity(logP): 1.061

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P312

Product Information

• Purity: 95%; 97%; 98%

DETAILS

Toronto Research Chemicals - A609600

2-Amino-5-fluorophenol is a fluoroaniline metabolite.

REFERENCES

• Cnubben, N.H.P. et al.: Chem.-Biol. Inter., 85, 151 (1992)
• Rietjens, I.M.C.M. et al.: 19, 1297 (1992)