1-chloro-2-isocyanato-4-(trifluoromethyl)benzene

• ChemBase ID: 27637
• Molecular Formular: C8H3ClF3NO
• Molecular Mass: 221.5637296
• Monoisotopic Mass: 220.98552606
• SMILES: C(c1cc(N=C=O)c(cc1)Cl)(F)(F)F
• Canonical SMILES: O=C=Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
• InChIKey: WEPYOPYMWSHRIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-isocyanato-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-isocyanato-4-(trifluoromethyl)benzene
• Synonyms: 1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene

Database IDs

• CAS Number: 50528-86-4
• MDL Number: MFCD00037029
• PubChem SID: 160990944
• PubChem CID: 2733263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3646946
• LogD (pH = 7.4): 3.3646946
• Log P: 3.3646946
• Molar Refractivity: 45.9085 cm^3
• Polarizability: 15.992307 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false