2-amino-6-fluorophenol

• ChemBase ID: 68053
• Molecular Formular: C6H6FNO
• Molecular Mass: 127.1163432
• Monoisotopic Mass: 127.04334204
• SMILES: c1(c(cccc1F)N)O
• Canonical SMILES: Oc1c(N)cccc1F
• InChI: InChI=1S/C6H6FNO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,8H2
• InChIKey: MDIAVSZFIQWYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-fluorophenol
• IUPAC Traditional name: 2-amino-6-fluorophenol
• Synonyms: 6-Fluoro-2-aminophenol; 6-Fluoro-2-aminophenol; 2-Amino-6-fluorophenol; 2-Amino-6-fluorophenol; 3-Fluoro-2-hydroxyaniline 97%

Database IDs

• CAS Number: 53981-25-2
• MDL Number: MFCD08532465
• PubChem SID: 162033785
• PubChem CID: 643562

CALCULATED PROPERTIES

• Acid pKa: 9.365749
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9798336
• LogD (pH = 7.4): 0.9787389
• Log P: 0.9834565
• Molar Refractivity: 32.9557 cm^3
• Polarizability: 11.7886915 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - A609590

A metabolite of halogenated aniline.

REFERENCES

• Cnubben, N.H.P., et al.: Biochem. Pharmacol., 49, 1235 (1995)