2-(4-ethoxy-3,5-difluorophenyl)acetonitrile

• ChemBase ID: 297041
• Molecular Formular: C10H9F2NO
• Molecular Mass: 197.1813664
• Monoisotopic Mass: 197.06522035
• SMILES: CCOc1c(cc(cc1F)CC#N)F
• Canonical SMILES: CCOc1c(F)cc(cc1F)CC#N
• InChI: InChI=1S/C10H9F2NO/c1-2-14-10-8(11)5-7(3-4-13)6-9(10)12/h5-6H,2-3H2,1H3
• InChIKey: KLXYIYRISWHWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxy-3,5-difluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(4-ethoxy-3,5-difluorophenyl)acetonitrile
• Synonyms: 4-Ethoxy-3,5-difluorophenylacetonitrile, JRD; 4-乙氧基-3,5-二氟苯乙腈, JRD

Database IDs

• MDL Number: MFCD09258692
• PubChem SID: 180682572
• PubChem CID: 46737612

CALCULATED PROPERTIES

• Acid pKa: 12.703215
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1534834
• LogD (pH = 7.4): 2.1534815
• Log P: 2.1534836
• Molar Refractivity: 47.9895 cm^3
• Polarizability: 17.656075 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%