(E)-(methyl N-phenylcarboximidate)

• ChemBase ID: 117036
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: N(=C\OC)/c1ccccc1
• Canonical SMILES: CO/C=N/c1ccccc1
• InChI: InChI=1S/C8H9NO/c1-10-7-9-8-5-3-2-4-6-8/h2-7H,1H3/b9-7+
• InChIKey: UCLOWASJGSAGSD-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(methyl N-phenylcarboximidate)
• IUPAC Traditional name: (E)-(methyl N-phenylcarboximidate)
• Synonyms: methyl phenylimidoformate

Database IDs

• MDL Number: MFCD00239497
• PubChem SID: 162102268
• PubChem CID: 12350222

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.002522
• LogD (pH = 7.4): 2.0025413
• Log P: 2.0025415
• Molar Refractivity: 41.9368 cm^3
• Polarizability: 15.409934 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.867

Product Information

• Purity: 95%