3,4-difluoro-N-[(2-fluorophenyl)methyl]aniline

• ChemBase ID: 299258
• Molecular Formular: C13H10F3N
• Molecular Mass: 237.2204096
• Monoisotopic Mass: 237.07653399
• SMILES: c1ccc(c(c1)CNc1ccc(c(c1)F)F)F
• Canonical SMILES: Fc1cc(ccc1F)NCc1ccccc1F
• InChI: InChI=1S/C13H10F3N/c14-11-4-2-1-3-9(11)8-17-10-5-6-12(15)13(16)7-10/h1-7,17H,8H2
• InChIKey: AXUUVVJDFAYNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-N-[(2-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 3,4-difluoro-N-[(2-fluorophenyl)methyl]aniline
• Synonyms: 3,4-Difluoro-N-(2-fluorobenzyl)aniline

Database IDs

• CAS Number: 1019547-45-5
• MDL Number: MFCD11144068
• PubChem SID: 180684789
• PubChem CID: 28453991

CALCULATED PROPERTIES

• Acid pKa: 19.952894
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5964043
• LogD (pH = 7.4): 3.598575
• Log P: 3.5986028
• Molar Refractivity: 61.5136 cm^3
• Polarizability: 21.957144 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%