1,4-difluoro-2-isocyanatobenzene

• ChemBase ID: 27602
• Molecular Formular: C7H3F2NO
• Molecular Mass: 155.1016264
• Monoisotopic Mass: 155.01827016
• SMILES: C(=Nc1cc(ccc1F)F)=O
• Canonical SMILES: Fc1ccc(cc1N=C=O)F
• InChI: InChI=1S/C7H3F2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
• InChIKey: SNHIIFOXCRYGGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluoro-2-isocyanatobenzene
• IUPAC Traditional name: 1,4-difluoro-2-isocyanatobenzene
• Synonyms: 1,4-Difluoro-2-isocyanatobenzene; 2,5-Difluorophenyl isocyanate

Database IDs

• CAS Number: 39718-32-6
• MDL Number: MFCD00013843
• PubChem SID: 160990909
• PubChem CID: 2733266

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: 12.203537 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false