1-isocyanato-4-methoxy-2-methylbenzene

• ChemBase ID: 112489
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: COc1ccc(N=C=O)c(C)c1
• Canonical SMILES: O=C=Nc1ccc(cc1C)OC
• InChI: InChI=1S/C9H9NO2/c1-7-5-8(12-2)3-4-9(7)10-6-11/h3-5H,1-2H3
• InChIKey: XGRQPTXFVDRJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60385-06-0
• PubChem SID: 162097382
• PubChem CID: 2734905

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.2385516
• LogD (pH = 7.4): 2.2385516
• Log P: 2.2385516
• Molar Refractivity: 46.6344 cm^3
• Polarizability: 16.924603 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

DETAILS

MP Biomedicals - 05224352

MP Biomedicals Rare Chemical collection