2,4-difluoro-5-methylbenzonitrile

• ChemBase ID: 296741
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: Cc1cc(c(cc1F)F)C#N
• Canonical SMILES: N#Cc1cc(C)c(cc1F)F
• InChI: InChI=1S/C8H5F2N/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3H,1H3
• InChIKey: QUUFHRSTBTZWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-methylbenzonitrile
• IUPAC Traditional name: 2,4-difluoro-5-methylbenzonitrile
• Synonyms: 2,4-Difluoro-5-methylbenzonitrile; 2,4-二氟-5-甲基苯腈

Database IDs

• CAS Number: 329314-68-3
• MDL Number: MFCD09835341
• PubChem SID: 180682272
• PubChem CID: 10749381

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6281672
• LogD (pH = 7.4): 2.6281672
• Log P: 2.6281672
• Molar Refractivity: 37.2536 cm^3
• Polarizability: 13.351188 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-50°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%