1,2,3-triethoxy-5-isocyanatobenzene

• ChemBase ID: 279570
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1(c(cc(cc1OCC)N=C=O)OCC)OCC
• Canonical SMILES: CCOc1cc(N=C=O)cc(c1OCC)OCC
• InChI: InChI=1S/C13H17NO4/c1-4-16-11-7-10(14-9-15)8-12(17-5-2)13(11)18-6-3/h7-8H,4-6H2,1-3H3
• InChIKey: VZLCPHGQCVOMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-triethoxy-5-isocyanatobenzene
• IUPAC Traditional name: 1,2,3-triethoxy-5-isocyanatobenzene
• Synonyms: 1,2,3-triethoxy-5-isocyanatobenzene

Database IDs

• MDL Number: MFCD08444548
• PubChem SID: 164335480
• PubChem CID: 16228033

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4802115
• LogD (pH = 7.4): 2.4802115
• Log P: 2.4802115
• Molar Refractivity: 68.7654 cm^3
• Polarizability: 25.747955 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.342

Product Information

• Purity: 95%