4,5-difluoro-2-methylaniline

• ChemBase ID: 50860
• Molecular Formular: C7H7F2N
• Molecular Mass: 143.1339864
• Monoisotopic Mass: 143.05465567
• SMILES: Nc1c(cc(c(c1)F)F)C
• Canonical SMILES: Nc1cc(F)c(cc1C)F
• InChI: InChI=1S/C7H7F2N/c1-4-2-5(8)6(9)3-7(4)10/h2-3H,10H2,1H3
• InChIKey: HKAMTWLPOCYTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2-methylaniline
• IUPAC Traditional name: 4,5-difluoro-2-methylaniline
• Synonyms: 4,5-Difluoro-o-toluidine; 4,5-Difluoro-2-methylaniline; 4,5-Difluoro-2-methylaniline; 4,5-二氟-2-甲基苯胺

Database IDs

• CAS Number: 875664-57-6
• EC Number: None
• MDL Number: MFCD08062378
• PubChem SID: 162055623
• PubChem CID: 18727725

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9425519
• LogD (pH = 7.4): 1.9431376
• Log P: 1.9431452
• Molar Refractivity: 36.2324 cm^3
• Polarizability: 12.65237 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C; 56-58°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 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: 98%; 99%