2,6-difluoro-4-methoxyaniline

• ChemBase ID: 67361
• Molecular Formular: C7H7F2NO
• Molecular Mass: 159.1333864
• Monoisotopic Mass: 159.04957029
• SMILES: Nc1c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)N
• InChI: InChI=1S/C7H7F2NO/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3
• InChIKey: HQBURSNJKAITGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-methoxyaniline
• IUPAC Traditional name: 2,6-difluoro-4-methoxyaniline
• Synonyms: 2,6-Difluoro-4-methoxyaniline; 2,6-Difluoro-4-methoxyaniline; 4-Amino-3,5-difluoroanisole; 2,6-二氟-4-甲氧苯胺

Database IDs

• CAS Number: 151414-47-0
• MDL Number: MFCD04115922
• PubChem SID: 162033096
• PubChem CID: 5185763

CALCULATED PROPERTIES

• Acid pKa: 16.02351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2720107
• LogD (pH = 7.4): 1.2720519
• Log P: 1.2720525
• Molar Refractivity: 37.6544 cm^3
• Polarizability: 13.481733 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 95+%; 97%; 98%