2-amino-4,5-difluorophenol

• ChemBase ID: 95018
• Molecular Formular: C6H5F2NO
• Molecular Mass: 145.1068064
• Monoisotopic Mass: 145.03392023
• SMILES: Oc1c(cc(c(c1)F)F)N
• Canonical SMILES: Oc1cc(F)c(cc1N)F
• InChI: InChI=1S/C6H5F2NO/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H,9H2
• InChIKey: TVVXWABORGVGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-difluorophenol
• IUPAC Traditional name: 2-amino-4,5-difluorophenol
• Synonyms: 4,5-Difluoro-2-hydroxyaniline; 2-Amino-4,5-difluorophenol 95%; 2-Amino-4,5-difluorophenol

Database IDs

• CAS Number: 163734-01-8
• MDL Number: MFCD03094185
• PubChem SID: 162081669
• PubChem CID: 2737652

CALCULATED PROPERTIES

• Acid pKa: 9.016993
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1251283
• LogD (pH = 7.4): 1.115825
• Log P: 1.1261584
• Molar Refractivity: 33.1721 cm^3
• Polarizability: 11.619563 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-140°C

Safety Information

• Storage Warning: Toxic/Keep Cold

Product Information

• Purity: 95+%; 98%