1,2-dichloro-4-isocyanatobenzene

• ChemBase ID: 123304
• Molecular Formular: C7H3Cl2NO
• Molecular Mass: 188.01082
• Monoisotopic Mass: 186.95916908
• SMILES: C(=Nc1cc(c(cc1)Cl)Cl)=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
• InChIKey: MFUVCHZWGSJKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-isocyanatobenzene
• IUPAC Traditional name: 1,2-dichloro-4-isocyanatobenzene
• Synonyms: 1,2-dichloro-4-isocyanatobenzene; Isocyanic acid; 3,4-dichlorophenyl ester; 3,4-Dichlorphenylisocyanate; 3,4-Dichlorophenyl isocyanate

Database IDs

• CAS Number: 102-36-3
• PubChem SID: 162217657
• PubChem CID: 7607
• Chemspider ID: 7325
• Wikipedia Title: 3,4-Dichlorphenylisocyanate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.090891
• LogD (pH = 7.4): 3.090891
• Log P: 3.090891
• Molar Refractivity: 44.7396 cm^3
• Polarizability: 16.51177 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true