2-amino-4-fluoro-6-methylphenol hydrochloride

• ChemBase ID: 294935
• Molecular Formular: C7H9ClFNO
• Molecular Mass: 177.6038632
• Monoisotopic Mass: 177.03566981
• SMILES: Oc1c(C)cc(F)cc1N.Cl
• Canonical SMILES: Fc1cc(C)c(c(c1)N)O.Cl
• InChI: InChI=1S/C7H8FNO.ClH/c1-4-2-5(8)3-6(9)7(4)10;/h2-3,10H,9H2,1H3;1H
• InChIKey: ZKYAFLUDEKETOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-fluoro-6-methylphenol hydrochloride
• IUPAC Traditional name: 2-amino-4-fluoro-6-methylphenol hydrochloride
• Synonyms: 2-Amino-4-fluoro-6-methylphenol hydrochloride

Database IDs

• PubChem SID: 180680466
• PubChem CID: 72710426

CALCULATED PROPERTIES

• Acid pKa: 10.386966
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4920241
• LogD (pH = 7.4): 1.4963654
• Log P: 1.4968779
• Molar Refractivity: 37.9969 cm^3
• Polarizability: 13.53985 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%