1-isocyanato-2,4-dimethylbenzene

• ChemBase ID: 35894
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(=Nc1c(cc(cc1)C)C)=O
• Canonical SMILES: O=C=Nc1ccc(cc1C)C
• InChI: InChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-5H,1-2H3
• InChIKey: QUOBVYPFBJUOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2,4-dimethylbenzene
• IUPAC Traditional name: 1-isocyanato-2,4-dimethylbenzene
• Synonyms: 1-Isocyanato-2,4-dimethylbenzene

Database IDs

• CAS Number: 51163-29-2
• MDL Number: MFCD00013853
• PubChem SID: 160999201
• PubChem CID: 5207585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9096441
• LogD (pH = 7.4): 2.9096441
• Log P: 2.9096441
• Molar Refractivity: 45.2124 cm^3
• Polarizability: 16.161352 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false