(3-isocyanatopropoxy)benzene

• ChemBase ID: 237332
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(=NCCCOc1ccccc1)=O
• Canonical SMILES: O=C=NCCCOc1ccccc1
• InChI: InChI=1S/C10H11NO2/c12-9-11-7-4-8-13-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
• InChIKey: BHNPMIFUYRTISC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-isocyanatopropoxy)benzene
• IUPAC Traditional name: (3-isocyanatopropoxy)benzene
• Synonyms: (3-isocyanatopropoxy)benzene

Database IDs

• MDL Number: MFCD18269725
• PubChem SID: 164293242
• PubChem CID: 58710803

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6613898
• LogD (pH = 7.4): 1.6613898
• Log P: 1.6613898
• Molar Refractivity: 48.7558 cm^3
• Polarizability: 18.86534 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.442

Product Information

• Purity: 95%