2-amino-3,5-difluorophenol

• ChemBase ID: 100138
• Molecular Formular: C6H5F2NO
• Molecular Mass: 145.1068064
• Monoisotopic Mass: 145.03392023
• SMILES: Oc1c(c(cc(c1)F)F)N
• Canonical SMILES: Fc1cc(O)c(c(c1)F)N
• InChI: InChI=1S/C6H5F2NO/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H,9H2
• InChIKey: XSPAAWOCEBWDOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-difluorophenol
• IUPAC Traditional name: 2-amino-3,5-difluorophenol
• Synonyms: Phenol, 2-amino-3,5-difluoro- (9CI); 2-Amino-3,5-difluorophenol 99%

Database IDs

• CAS Number: 163733-98-0
• MDL Number: MFCD03094490
• PubChem SID: 162086303
• PubChem CID: 2778897

CALCULATED PROPERTIES

• Acid pKa: 8.363824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1253606
• LogD (pH = 7.4): 1.0816306
• Log P: 1.1261584
• Molar Refractivity: 33.1721 cm^3
• Polarizability: 11.622615 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant