5-amino-2-chloro-4-fluorophenol

• ChemBase ID: 40037
• Molecular Formular: C6H5ClFNO
• Molecular Mass: 161.5614032
• Monoisotopic Mass: 161.00436969
• SMILES: c1c(c(cc(c1Cl)O)N)F
• Canonical SMILES: Fc1cc(Cl)c(cc1N)O
• InChI: InChI=1S/C6H5ClFNO/c7-3-1-4(8)5(9)2-6(3)10/h1-2,10H,9H2
• InChIKey: AFZLCOLNTRPSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-4-fluorophenol
• IUPAC Traditional name: 5-amino-2-chloro-4-fluorophenol
• Synonyms: 5-Amino-2-chloro-4-fluorophenol; 4-Chloro-2-fluoro-5-hydroxyaniline; 5-amino-2-chloro-4-fluorobenzenol

Database IDs

• CAS Number: 84478-72-8
• MDL Number: MFCD00055622
• PubChem SID: 162044800
• PubChem CID: 158654

CALCULATED PROPERTIES

• Acid pKa: 7.896053
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5857425
• LogD (pH = 7.4): 1.4681321
• Log P: 1.5875012
• Molar Refractivity: 37.7605 cm^3
• Polarizability: 13.762282 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 160 °C; 157-160°C

Safety Information

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

Product Information

• Purity: >95%; >97%