(2-isocyanatoethoxy)benzene

• ChemBase ID: 117867
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C(=NCCOc1ccccc1)=O
• Canonical SMILES: O=C=NCCOc1ccccc1
• InChI: InChI=1S/C9H9NO2/c11-8-10-6-7-12-9-4-2-1-3-5-9/h1-5H,6-7H2
• InChIKey: SGKMITSKCVYDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-isocyanatoethoxy)benzene
• IUPAC Traditional name: (2-isocyanatoethoxy)benzene
• Synonyms: (2-isocyanatoethoxy)benzene

Database IDs

• MDL Number: MFCD11613848
• PubChem SID: 162090838
• PubChem CID: 11116373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.60143
• LogD (pH = 7.4): 1.60143
• Log P: 1.60143
• Molar Refractivity: 43.8904 cm^3
• Polarizability: 17.027456 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.521

Product Information

• Purity: 95+%