4-amino-3-fluorophenol hydrochloride

• ChemBase ID: 98770
• Molecular Formular: C6H7ClFNO
• Molecular Mass: 163.5772832
• Monoisotopic Mass: 163.02001975
• SMILES: Oc1cc(c(cc1)N)F.Cl
• Canonical SMILES: Oc1ccc(c(c1)F)N.Cl
• InChI: InChI=1S/C6H6FNO.ClH/c7-5-3-4(9)1-2-6(5)8;/h1-3,9H,8H2;1H
• InChIKey: BUNOVSISSBLYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-fluorophenol hydrochloride
• IUPAC Traditional name: 4-amino-3-fluorophenol hydrochloride
• Synonyms: 2-Fluoro-4-hydroxyaniline hydrochloride; 4-Amino-3-fluorophenol hydrochloride 95%; 4-AMINO-3-FLUOROPHENOL HYDROCHLORIDE

Database IDs

• CAS Number: 18266-53-0
• PubChem SID: 162085136
• PubChem CID: 44886912

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

• Flash Point: >110°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 98%