2,6-difluoro-4-formylbenzonitrile

• ChemBase ID: 68779
• Molecular Formular: C8H3F2NO
• Molecular Mass: 167.1123264
• Monoisotopic Mass: 167.01827016
• SMILES: C(#N)c1c(cc(cc1F)C=O)F
• Canonical SMILES: O=Cc1cc(F)c(c(c1)F)C#N
• InChI: InChI=1S/C8H3F2NO/c9-7-1-5(4-12)2-8(10)6(7)3-11/h1-2,4H
• InChIKey: TUOLCSUKMUVDOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-formylbenzonitrile
• IUPAC Traditional name: 2,6-difluoro-4-formylbenzonitrile
• Synonyms: 2,6-Difluoro-4-formylbenzonitrile

Database IDs

• CAS Number: 433939-88-9
• MDL Number: MFCD09263470
• PubChem SID: 162034509
• PubChem CID: 21904655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8272482
• LogD (pH = 7.4): 1.8272482
• Log P: 1.8272482
• Molar Refractivity: 38.7964 cm^3
• Polarizability: 13.582276 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%