1-N-(2,6-difluorophenyl)benzene-1,2-diamine

• ChemBase ID: 180128
• Molecular Formular: C12H10F2N2
• Molecular Mass: 220.2180064
• Monoisotopic Mass: 220.08120477
• SMILES: N(c1c(F)cccc1F)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1Nc1c(F)cccc1F
• InChI: InChI=1S/C12H10F2N2/c13-8-4-3-5-9(14)12(8)16-11-7-2-1-6-10(11)15/h1-7,16H,15H2
• InChIKey: UZIWWFQMWQTKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(2,6-difluorophenyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(2,6-difluorophenyl)benzene-1,2-diamine
• Synonyms: N-(2,6-Difluorophenyl)-1,2-benzenediamine; 1-N-(2,6-difluorophenyl)benzene-1,2-diamine

Database IDs

• CAS Number: 1033225-44-3
• MDL Number: MFCD11202197
• PubChem SID: 164236038
• PubChem CID: 29067599

CALCULATED PROPERTIES

• Acid pKa: 14.730038
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.86835
• LogD (pH = 7.4): 2.8696332
• Log P: 2.8696494
• Molar Refractivity: 59.6774 cm^3
• Polarizability: 21.54406 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.087

Product Information

• Purity: 95%