1,2-difluoro-3-isocyanatobenzene

• ChemBase ID: 801225
• Molecular Formular: C7H3F2NO
• Molecular Mass: 155.1016264
• Monoisotopic Mass: 155.01827016
• SMILES: c1(c(c(ccc1)N=C=O)F)F
• Canonical SMILES: Fc1c(cccc1F)N=C=O
• InChI: InChI=1S/C7H3F2NO/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H
• InChIKey: GSYUYIOROOKTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-3-isocyanatobenzene
• IUPAC Traditional name: 1,2-difluoro-3-isocyanatobenzene
• Synonyms: 1,2-DIFLUORO-3-ISOCYANATOBENZENE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1682053
• LogD (pH = 7.4): 2.1682053
• Log P: 2.1682053
• Molar Refractivity: 35.5628 cm^3
• Polarizability: 12.201206 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%