1,2-diethoxy-4-isocyanatobenzene

• ChemBase ID: 279571
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=Nc1cc(c(cc1)OCC)OCC)=O
• Canonical SMILES: CCOc1cc(N=C=O)ccc1OCC
• InChI: InChI=1S/C11H13NO3/c1-3-14-10-6-5-9(12-8-13)7-11(10)15-4-2/h5-7H,3-4H2,1-2H3
• InChIKey: UEXJDTGYMOIWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diethoxy-4-isocyanatobenzene
• IUPAC Traditional name: 1,2-diethoxy-4-isocyanatobenzene
• Synonyms: 1,2-diethoxy-4-isocyanatobenzene

Database IDs

• MDL Number: MFCD08444552
• PubChem SID: 164335481
• PubChem CID: 13236880

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2810748
• LogD (pH = 7.4): 2.2810748
• Log P: 2.2810748
• Molar Refractivity: 57.5536 cm^3
• Polarizability: 21.372017 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.171

Product Information

• Purity: 95%