2,2-difluoro-2H-1,3-benzodioxole-5-carbonitrile

• ChemBase ID: 53675
• Molecular Formular: C8H3F2NO2
• Molecular Mass: 183.1117264
• Monoisotopic Mass: 183.01318478
• SMILES: O1C(Oc2c1ccc(c2)C#N)(F)F
• Canonical SMILES: N#Cc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C8H3F2NO2/c9-8(10)12-6-2-1-5(4-11)3-7(6)13-8/h1-3H
• InChIKey: VMJNTFXCTXAXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2H-1,3-benzodioxole-5-carbonitrile
• IUPAC Traditional name: 2,2-difluoro-1,3-benzodioxole-5-carbonitrile
• Synonyms: 2,2-Difluoro-5-cyano-1,3-benzodioxole; 2,2-Difluoro-5-cyano-1,3-benzodioxole 97%

Database IDs

• CAS Number: 135132-34-2
• MDL Number: MFCD00792418
• PubChem SID: 162058438
• PubChem CID: 2736962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.84532
• LogD (pH = 7.4): 2.84532
• Log P: 2.84532
• Molar Refractivity: 35.6164 cm^3
• Polarizability: 14.320132 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 96%