2-chloro-1-(difluoromethoxy)-4-isocyanatobenzene

• ChemBase ID: 97187
• Molecular Formular: C8H4ClF2NO2
• Molecular Mass: 219.5726664
• Monoisotopic Mass: 218.98986249
• SMILES: N(=C=O)c1cc(c(cc1)OC(F)F)Cl
• Canonical SMILES: O=C=Nc1ccc(c(c1)Cl)OC(F)F
• InChI: InChI=1S/C8H4ClF2NO2/c9-6-3-5(12-4-13)1-2-7(6)14-8(10)11/h1-3,8H
• InChIKey: ARTMPJBCJHOVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(difluoromethoxy)-4-isocyanatobenzene
• IUPAC Traditional name: 2-chloro-1-(difluoromethoxy)-4-isocyanatobenzene
• Synonyms: 2-Chloro-alpha,alpha-difluoro-4-isocyanatoanisole; 2-Chloro-1-(difluoromethoxy)-4-isocyanatobenzene; 3-Chloro-4-(difluoromethoxy)phenyl isocyanate 98%

Database IDs

• CAS Number: 39479-97-5
• MDL Number: MFCD04972711
• PubChem SID: 162083799
• PubChem CID: 19852821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.255933
• LogD (pH = 7.4): 3.255933
• Log P: 3.255933
• Molar Refractivity: 46.4069 cm^3
• Polarizability: 16.84446 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Moisture Sensitive/Keep Cold/Store under Argon