(3-ethoxy-2,4-difluorophenyl)methanamine

• ChemBase ID: 296962
• Molecular Formular: C9H11F2NO
• Molecular Mass: 187.1865464
• Monoisotopic Mass: 187.08087042
• SMILES: CCOc1c(ccc(c1F)CN)F
• Canonical SMILES: CCOc1c(F)ccc(c1F)CN
• InChI: InChI=1S/C9H11F2NO/c1-2-13-9-7(10)4-3-6(5-12)8(9)11/h3-4H,2,5,12H2,1H3
• InChIKey: BMWSDOWVVWFXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethoxy-2,4-difluorophenyl)methanamine
• IUPAC Traditional name: (3-ethoxy-2,4-difluorophenyl)methanamine
• Synonyms: 3-Ethoxy-2,4-difluorobenzylamine, JRD; 3-乙氧基-2,4-二氟苄胺, JRD

Database IDs

• MDL Number: MFCD09258733
• PubChem SID: 180682493
• PubChem CID: 46737650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.297268
• LogD (pH = 7.4): 0.07384885
• Log P: 1.5835549
• Molar Refractivity: 46.176 cm^3
• Polarizability: 17.45151 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%