2,4-dichloro-1-isocyanatobenzene

• ChemBase ID: 73994
• Molecular Formular: C7H3Cl2NO
• Molecular Mass: 188.01082
• Monoisotopic Mass: 186.95916908
• SMILES: N(=C=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C=Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H3Cl2NO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• InChIKey: OLBJNSPBWLCTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-isocyanatobenzene
• IUPAC Traditional name: 2,4-dichloro-1-isocyanatobenzene
• Synonyms: 2,4-Dichloro-1-isocyanatobenzene; 2,4-Dichlorophenyl isocyanate

Database IDs

• CAS Number: 2612-57-9
• MDL Number: MFCD00002001
• PubChem SID: 162038913
• PubChem CID: 75789

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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: 16.505487 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 57-62°C
• Boiling Point: 80°C/1mm

Safety Information

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