3,5-difluoro-2-methoxyaniline

• ChemBase ID: 238395
• Molecular Formular: C7H7F2NO
• Molecular Mass: 159.1333864
• Monoisotopic Mass: 159.04957029
• SMILES: c1(c(cc(cc1F)F)N)OC
• Canonical SMILES: COc1c(N)cc(cc1F)F
• InChI: InChI=1S/C7H7F2NO/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,10H2,1H3
• InChIKey: LJLOVRRJQKWWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-methoxyaniline
• IUPAC Traditional name: 3,5-difluoro-2-methoxyaniline
• Synonyms: 3,5-difluoro-2-methoxyaniline; 3,5-Difluoro-o-anisidine; 3,5-Difluoro-2-methoxyaniline, JRD; 3,5-二氟-2-甲氧基苯胺, JRD

Database IDs

• CAS Number: 41860-67-7
• MDL Number: MFCD09832386
• PubChem SID: 164294305
• PubChem CID: 20112223

CALCULATED PROPERTIES

• Acid pKa: 19.227596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2718185
• LogD (pH = 7.4): 1.2720495
• Log P: 1.2720525
• Molar Refractivity: 37.6544 cm^3
• Polarizability: 13.481766 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.556

Safety Information

• European Hazard Symbols: X
• UN Number: UN2810
• 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%