2-chloro-4-isocyanato-1-methylbenzene

• ChemBase ID: 35531
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: C(=Nc1cc(c(cc1)C)Cl)=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C8H6ClNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3
• InChIKey: UKTKKMZDESVUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-isocyanato-1-methylbenzene
• IUPAC Traditional name: 2-chloro-4-isocyanato-1-methylbenzene
• Synonyms: 2-Chloro-4-isocyanato-1-methylbenzene; 2-Chloro-4-(isocyanato)toluene; 3-Chloro-4-methylphenyl isocyanate

Database IDs

• CAS Number: 28479-22-3
• MDL Number: MFCD00013858
• PubChem SID: 160998838
• PubChem CID: 62832

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0002675
• LogD (pH = 7.4): 3.0002675
• Log P: 3.0002675
• Molar Refractivity: 44.976 cm^3
• Polarizability: 16.292946 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-107°C/3mm
• Flash Point: 109°C
• Density: 1.224

Safety Information

• Storage Warning: IRRITANT; Very Toxic/Moisture Sensitive
• TSCA Listed: false