2,4-difluoro-3-methoxyaniline

• ChemBase ID: 296228
• Molecular Formular: C7H7F2NO
• Molecular Mass: 159.1333864
• Monoisotopic Mass: 159.04957029
• SMILES: COc1c(ccc(c1F)N)F
• Canonical SMILES: COc1c(F)ccc(c1F)N
• InChI: InChI=1S/C7H7F2NO/c1-11-7-4(8)2-3-5(10)6(7)9/h2-3H,10H2,1H3
• InChIKey: ISMLABQIDHXORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-3-methoxyaniline
• IUPAC Traditional name: 2,4-difluoro-3-methoxyaniline
• Synonyms: 2,4-Difluoro-3-methoxyaniline; 2,4-二氟-3-甲氧基苯胺

Database IDs

• CAS Number: 886499-08-7
• MDL Number: MFCD04115929
• PubChem SID: 180681759
• PubChem CID: 3865162

CALCULATED PROPERTIES

• Acid pKa: 18.757317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2719774
• LogD (pH = 7.4): 1.2720516
• Log P: 1.2720525
• Molar Refractivity: 37.6544 cm^3
• Polarizability: 13.482253 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5130

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: 97%