2-chloro-4,5-difluorobenzonitrile

• ChemBase ID: 70795
• Molecular Formular: C7H2ClF2N
• Molecular Mass: 173.5472864
• Monoisotopic Mass: 172.98438319
• SMILES: C(#N)c1c(cc(c(c1)F)F)Cl
• Canonical SMILES: N#Cc1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C7H2ClF2N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H
• InChIKey: AKZDICFDUJUQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,5-difluorobenzonitrile
• IUPAC Traditional name: 2-chloro-4,5-difluorobenzonitrile
• Synonyms: 2-Chloro-4,5-difluorobenzonitrile; 2-Chloro-4,5-difluorobenzonitrile; 2-Chloro-4,5-difluorobenzonitrile 98%; 2-氯-4,5-二氟苯甲腈

Database IDs

• CAS Number: 135748-34-4
• MDL Number: MFCD02871619
• PubChem SID: 162036505
• PubChem CID: 4085849

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7187905
• LogD (pH = 7.4): 2.7187905
• Log P: 2.7187905
• Molar Refractivity: 37.0172 cm^3
• Polarizability: 13.612042 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36°C

Safety Information

• Storage Warning: IRRITANT
• 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: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 95+%; 97%