4-(isocyanatomethyl)-1,2-dimethoxybenzene

• ChemBase ID: 117899
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=NCc1cc(c(cc1)OC)OC)=O
• Canonical SMILES: O=C=NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C10H11NO3/c1-13-9-4-3-8(6-11-7-12)5-10(9)14-2/h3-5H,6H2,1-2H3
• InChIKey: DHMDAJLTEKDQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(isocyanatomethyl)-1,2-dimethoxybenzene
• IUPAC Traditional name: 4-(isocyanatomethyl)-1,2-dimethoxybenzene
• Synonyms: 4-(isocyanatomethyl)-1,2-dimethoxybenzene

Database IDs

• CAS Number: 87665-57-4
• MDL Number: MFCD09901274
• PubChem SID: 162090822
• PubChem CID: 24271371

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3665111
• LogD (pH = 7.4): 1.3665111
• Log P: 1.3665111
• Molar Refractivity: 50.8772 cm^3
• Polarizability: 19.561022 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.0

Product Information

• Purity: 95+%