phenyl cyanate

• ChemBase ID: 176539
• Molecular Formular: C7H5NO
• Molecular Mass: 119.1207
• Monoisotopic Mass: 119.03711379
• SMILES: c1ccccc1OC#N
• Canonical SMILES: N#COc1ccccc1
• InChI: InChI=1S/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H
• InChIKey: CWHFDTWZHFRTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl cyanate
• IUPAC Traditional name: phenyl cyanate
• Synonyms: Cyanic Acid Phenyl Ester; Phenyl Cyanate

Database IDs

• CAS Number: 1122-85-6
• MDL Number: MFCD04973644
• PubChem SID: 164232449
• PubChem CID: 70740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7960911
• LogD (pH = 7.4): 1.7960911
• Log P: 1.7960911
• Molar Refractivity: 33.4801 cm^3
• Polarizability: 12.677291 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Hexane
• Apperance: Light Pink Oil
• Boiling Point: 77-79°C @13mm
• Hydrophobicity(logP): -0.085

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%