2,4-difluoro-N-methylaniline

• ChemBase ID: 95068
• Molecular Formular: C7H7F2N
• Molecular Mass: 143.1339864
• Monoisotopic Mass: 143.05465567
• SMILES: N(c1c(cc(cc1)F)F)C
• Canonical SMILES: CNc1ccc(cc1F)F
• InChI: InChI=1S/C7H7F2N/c1-10-7-3-2-5(8)4-6(7)9/h2-4,10H,1H3
• InChIKey: RPGDVPAENGWKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-N-methylaniline
• IUPAC Traditional name: 2,4-difluoro-N-methylaniline
• Synonyms: 2,4-Difluoro-N-methylaniline 97%; N-Methyl-2,4-difluoroaniline; 2,4-Difluoro-N-methylaniline; N1-methyl-2,4-difluoroaniline; 2,4-二氟-N-甲基苯胺

Database IDs

• CAS Number: 138564-16-6
• MDL Number: MFCD00042472
• Beilstein Number: 7019861
• PubChem SID: 162081719
• PubChem CID: 2737023

CALCULATED PROPERTIES

• Acid pKa: 19.613907
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.728794
• LogD (pH = 7.4): 1.7313945
• Log P: 1.7314278
• Molar Refractivity: 36.6846 cm^3
• Polarizability: 12.724885 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-96°C/15mm; 94-96°C/15mm
• Refractive Index: 1.5045

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-23-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%