3,4-difluoro-2-methylbenzonitrile

• ChemBase ID: 296660
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: Cc1c(ccc(c1F)F)C#N
• Canonical SMILES: N#Cc1ccc(c(c1C)F)F
• InChI: InChI=1S/C8H5F2N/c1-5-6(4-11)2-3-7(9)8(5)10/h2-3H,1H3
• InChIKey: LMGHUTIUVKVZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-2-methylbenzonitrile
• IUPAC Traditional name: 3,4-difluoro-2-methylbenzonitrile
• Synonyms: 3,4-Difluoro-o-tolunitrile; 3,4-Difluoro-2-methylbenzonitrile; 3,4-二氟-2-甲基苯腈

Database IDs

• CAS Number: 847502-83-4
• MDL Number: MFCD07777154
• PubChem SID: 180682191
• PubChem CID: 24820441

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: 13.349085 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-44°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• 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: 98%