1-(2-isocyanoethyl)-4-methoxybenzene

• ChemBase ID: 799639
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1(ccc(cc1)OC)CC[N+]#[C-]
• Canonical SMILES: COc1ccc(cc1)CC[N+]#[C-]
• InChI: InChI=1S/C10H11NO/c1-11-8-7-9-3-5-10(12-2)6-4-9/h3-6H,7-8H2,2H3
• InChIKey: PDTUZGARTMXQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-isocyanoethyl)-4-methoxybenzene
• IUPAC Traditional name: 1-(2-isocyanoethyl)-4-methoxybenzene
• Synonyms: 1-(2-isocyanoethyl)-4-methoxybenzene

Database IDs

• CAS Number: 112057-91-7

CALCULATED PROPERTIES

• Polarizability: 18.625338 Å^3
• Polar Surface Area: 13.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.218782
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.102945946
• LogD (pH = 7.4): -0.102945946
• Log P: -0.102945946
• Molar Refractivity: 57.3424 cm^3

PROPERTIES

Product Information

• Purity: 98%