2-[(2-chloro-6-fluorophenyl)methylidene]propanedinitrile

• ChemBase ID: 95010
• Molecular Formular: C10H4ClFN2
• Molecular Mass: 206.6035632
• Monoisotopic Mass: 206.00470404
• SMILES: Fc1cccc(c1C=C(C#N)C#N)Cl
• Canonical SMILES: N#CC(=Cc1c(F)cccc1Cl)C#N
• InChI: InChI=1S/C10H4ClFN2/c11-9-2-1-3-10(12)8(9)4-7(5-13)6-14/h1-4H
• InChIKey: BNHYEOYUVVJRCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-6-fluorophenyl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[(2-chloro-6-fluorophenyl)methylidene]propanedinitrile
• Synonyms: 2-Chloro-6-fluorobenzylidenemalononitrile; 2-Chloro-6-fluorobenzalmalononitrile 97%

Database IDs

• MDL Number: MFCD00120244
• PubChem SID: 162081661
• PubChem CID: 728838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.919307
• LogD (pH = 7.4): 2.919307
• Log P: 2.919307
• Molar Refractivity: 52.114 cm^3
• Polarizability: 18.817007 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant