4-amino-2-chloro-3-fluorophenol

• ChemBase ID: 287667
• Molecular Formular: C6H5ClFNO
• Molecular Mass: 161.5614032
• Monoisotopic Mass: 161.00436969
• SMILES: Oc1ccc(N)c(F)c1Cl
• Canonical SMILES: Nc1ccc(c(c1F)Cl)O
• InChI: InChI=1S/C6H5ClFNO/c7-5-4(10)2-1-3(9)6(5)8/h1-2,10H,9H2
• InChIKey: FEIRBFCWDDTCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloro-3-fluorophenol
• IUPAC Traditional name: 4-amino-2-chloro-3-fluorophenol
• Synonyms: 4-Amino-2-chloro-3-fluorophenol

Database IDs

• CAS Number: 1003710-18-6
• MDL Number: MFCD09996949
• PubChem SID: 180673198
• PubChem CID: 23105222

CALCULATED PROPERTIES

• Acid pKa: 8.106883
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.585453
• LogD (pH = 7.4): 1.5100644
• Log P: 1.5875012
• Molar Refractivity: 37.7605 cm^3
• Polarizability: 13.792876 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%