1,2,4-trichloro-5-isocyanatobenzene

• ChemBase ID: 108049
• Molecular Formular: C7H2Cl3NO
• Molecular Mass: 222.45588
• Monoisotopic Mass: 220.92019673
• SMILES: Clc1cc(Cl)c(Cl)cc1N=C=O
• Canonical SMILES: O=C=Nc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C7H2Cl3NO/c8-4-1-6(10)7(11-3-12)2-5(4)9/h1-2H
• InChIKey: RDUIJJYNVCVETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trichloro-5-isocyanatobenzene
• IUPAC Traditional name: 1,2,4-trichloro-5-isocyanatobenzene
• Synonyms: 2,4,5-TRICHLOROPHENYLISOCYANATE

Database IDs

• CAS Number: 26328-35-8
• PubChem SID: 162093733
• PubChem CID: 5067833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6949356
• LogD (pH = 7.4): 3.6949356
• Log P: 3.6949356
• Molar Refractivity: 49.5444 cm^3
• Polarizability: 18.502058 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true