1-chloro-5-isocyanato-2,4-dimethoxybenzene

• ChemBase ID: 27626
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: c1c(c(cc(c1Cl)OC)OC)N=C=O
• Canonical SMILES: O=C=Nc1cc(Cl)c(cc1OC)OC
• InChI: InChI=1S/C9H8ClNO3/c1-13-8-4-9(14-2)7(11-5-12)3-6(8)10/h3-4H,1-2H3
• InChIKey: COSVEXSXJCUYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-isocyanato-2,4-dimethoxybenzene
• IUPAC Traditional name: 1-chloro-5-isocyanato-2,4-dimethoxybenzene
• Synonyms: 1-Chloro-5-isocyanato-2,4-dimethoxybenzene

Database IDs

• CAS Number: 55440-55-6
• MDL Number: MFCD00013857
• PubChem SID: 160990933
• PubChem CID: 4389804

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1715035
• LogD (pH = 7.4): 2.1715035
• Log P: 2.1715035
• Molar Refractivity: 52.8612 cm^3
• Polarizability: 19.662066 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false