4-methoxybenzene-1-carbonimidoyl cyanide

• ChemBase ID: 75355
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: O(c1ccc(cc1)/C(=N/O)/C#N)C
• Canonical SMILES: COc1ccc(cc1)/C(=N/O)/C#N
• InChI: InChI=1S/C9H8N2O2/c1-13-8-4-2-7(3-5-8)9(6-10)11-12/h2-5,12H,1H3
• InChIKey: OBBCKURUVDIXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzene-1-carbonimidoyl cyanide
• IUPAC Traditional name: 4-methoxybenzenecarbonimidoyl cyanide
• Synonyms: (E/Z)-2-(Hydroxyimino)-2-(4-methoxyphenyl)acetonitrile 97%

Database IDs

• CAS Number: 76104-14-8
• MDL Number: MFCD07776928
• PubChem SID: 162040273
• PubChem CID: 9668746

CALCULATED PROPERTIES

• Acid pKa: 7.4290833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5618473
• LogD (pH = 7.4): 1.2818818
• Log P: 1.5669116
• Molar Refractivity: 47.5199 cm^3
• Polarizability: 17.78715 Å^3
• Polar Surface Area: 65.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant