3,5-difluoro-4-methoxyaniline

• ChemBase ID: 97264
• Molecular Formular: C7H7F2NO
• Molecular Mass: 159.1333864
• Monoisotopic Mass: 159.04957029
• SMILES: Nc1cc(c(c(c1)F)OC)F
• Canonical SMILES: COc1c(F)cc(cc1F)N
• InChI: InChI=1S/C7H7F2NO/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3
• InChIKey: POVSDXPEJZMSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-methoxyaniline
• IUPAC Traditional name: 3,5-difluoro-4-methoxyaniline
• Synonyms: 3,5-Difluoro-4-methoxyaniline; 3,5-Difluoro-4-methoxyaniline; 3,5-二氟-4-甲氧基苯胺

Database IDs

• CAS Number: 363-47-3
• MDL Number: MFCD04115910
• PubChem SID: 162083875
• PubChem CID: 2783137

CALCULATED PROPERTIES

• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2706604
• LogD (pH = 7.4): 1.2720349
• Log P: 1.2720525
• Molar Refractivity: 37.6544 cm^3
• Polarizability: 13.480202 Å^3

PROPERTIES

Physical Property

• Melting Point: 77-80°C
• Hydrophobicity(logP): 1.029

Safety Information

• Storage Warning: 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: 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%