2-isocyanato-1,3-dimethylbenzene

• ChemBase ID: 35927
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(=Nc1c(cccc1C)C)=O
• Canonical SMILES: O=C=Nc1c(C)cccc1C
• InChI: InChI=1S/C9H9NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
• InChIKey: YQLRKXVEALTVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-1,3-dimethylbenzene
• IUPAC Traditional name: 2-isocyanato-1,3-dimethylbenzene
• Synonyms: 2-Isocyanato-1,3-dimethylbenzene

Database IDs

• CAS Number: 28556-81-2
• MDL Number: MFCD00002012
• PubChem SID: 160999234
• PubChem CID: 98787

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.9096441
• Log P: 2.9096441
• Molar Refractivity: 45.2124 cm^3
• Polarizability: 16.162834 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9096441

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false