4-ethoxy-2,3-difluorobenzonitrile

• ChemBase ID: 296784
• Molecular Formular: C9H7F2NO
• Molecular Mass: 183.1547864
• Monoisotopic Mass: 183.04957029
• SMILES: CCOc1ccc(c(c1F)F)C#N
• Canonical SMILES: CCOc1ccc(c(c1F)F)C#N
• InChI: InChI=1S/C9H7F2NO/c1-2-13-7-4-3-6(5-12)8(10)9(7)11/h3-4H,2H2,1H3
• InChIKey: NVCHMZSUFSRXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2,3-difluorobenzonitrile
• IUPAC Traditional name: 4-ethoxy-2,3-difluorobenzonitrile
• Synonyms: 4-Ethoxy-2,3-difluorobenzonitrile, JRD; 4-Ethoxy-2,3-difluorobenzonitrile; 4-乙氧基-2,3-二氟苯甲腈, JRD

Database IDs

• CAS Number: 126162-96-7
• MDL Number: MFCD04973770
• PubChem SID: 180682315
• PubChem CID: 14495626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3138826
• LogD (pH = 7.4): 2.3138826
• Log P: 2.3138826
• Molar Refractivity: 43.4242 cm^3
• Polarizability: 15.980171 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45°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: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%