1,3-difluoro-2-isocyanatobenzene

• ChemBase ID: 117903
• Molecular Formular: C7H3F2NO
• Molecular Mass: 155.1016264
• Monoisotopic Mass: 155.01827016
• SMILES: c1(N=C=O)c(F)cccc1F
• Canonical SMILES: O=C=Nc1c(F)cccc1F
• InChI: InChI=1S/C7H3F2NO/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
• InChIKey: YXHDLKWTPVMIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65295-69-4
• MDL Number: MFCD00001998
• PubChem SID: 162089720
• PubChem CID: 522162

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: 12.204002 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.476

Product Information

• Purity: 95+%