2,6-difluoro-3-methoxyaniline

• ChemBase ID: 98506
• Molecular Formular: C7H7F2NO
• Molecular Mass: 159.1333864
• Monoisotopic Mass: 159.04957029
• SMILES: Nc1c(ccc(c1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)N)F
• InChI: InChI=1S/C7H7F2NO/c1-11-5-3-2-4(8)7(10)6(5)9/h2-3H,10H2,1H3
• InChIKey: XVLHUQRLEPQGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 144851-62-7
• MDL Number: MFCD04115898
• PubChem SID: 162084926
• PubChem CID: 3871278

CALCULATED PROPERTIES

• Acid pKa: 14.149463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2720525
• LogD (pH = 7.4): 1.2720524
• Log P: 1.2720525
• Molar Refractivity: 37.6544 cm^3
• Polarizability: 13.483031 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5235

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• 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-P361-P309-P310

Product Information

• Purity: 97%