4-isocyanato-2-methoxy-1-methylbenzene

• ChemBase ID: 254115
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C(=Nc1cc(c(cc1)C)OC)=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)OC)C
• InChI: InChI=1S/C9H9NO2/c1-7-3-4-8(10-6-11)5-9(7)12-2/h3-5H,1-2H3
• InChIKey: AZZQXLUODGHLOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-2-methoxy-1-methylbenzene
• IUPAC Traditional name: 4-isocyanato-2-methoxy-1-methylbenzene
• Synonyms: 4-isocyanato-2-methoxy-1-methylbenzene

Database IDs

• CAS Number: 61386-73-0
• MDL Number: MFCD08444556
• PubChem SID: 164310025
• PubChem CID: 16228040

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2385516
• LogD (pH = 7.4): 2.2385516
• Log P: 2.2385516
• Molar Refractivity: 46.6344 cm^3
• Polarizability: 16.924788 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.333

Product Information

• Purity: 95%