5,6-difluoro-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 797824
• Molecular Formular: C8H4F2N2O
• Molecular Mass: 182.1269664
• Monoisotopic Mass: 182.0291692
• SMILES: c12[nH]c(nc1cc(c(c2)F)F)C=O
• Canonical SMILES: O=Cc1[nH]c2c(n1)cc(c(c2)F)F
• InChI: InChI=1S/C8H4F2N2O/c9-4-1-6-7(2-5(4)10)12-8(3-13)11-6/h1-3H,(H,11,12)
• InChIKey: AICAAERLDDWAQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 5,6-difluoro-1H-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 5,6-Difluoro-1H-benzoimidazole-2-carbaldehyde

CALCULATED PROPERTIES

• Acid pKa: 8.961189
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.919343
• LogD (pH = 7.4): 1.9132864
• Log P: 1.9236479
• Molar Refractivity: 41.4493 cm^3
• Polarizability: 15.976568 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%