1-isocyano-2,4-dimethoxybenzene

• ChemBase ID: 240047
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: [N+](#[C-])c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1[N+]#[C-]
• InChI: InChI=1S/C9H9NO2/c1-10-8-5-4-7(11-2)6-9(8)12-3/h4-6H,2-3H3
• InChIKey: UWUHRFMQCCSKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyano-2,4-dimethoxybenzene
• IUPAC Traditional name: 1-isocyano-2,4-dimethoxybenzene
• Synonyms: 1-isocyano-2,4-dimethoxybenzene

Database IDs

• MDL Number: MFCD04117585
• PubChem SID: 164295957
• PubChem CID: 2758447

CALCULATED PROPERTIES

• Acid pKa: 16.563148
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6157931
• LogD (pH = 7.4): -0.6157931
• Log P: -0.6157931
• Molar Refractivity: 52.8658 cm^3
• Polarizability: 17.53424 Å^3
• Polar Surface Area: 22.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.963

Product Information

• Purity: 95%