4-cyano-N-methoxy-N-methylbenzamide

• ChemBase ID: 44125
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1cc(ccc1C(=O)N(C)OC)C#N
• Canonical SMILES: CON(C(=O)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C10H10N2O2/c1-12(14-2)10(13)9-5-3-8(7-11)4-6-9/h3-6H,1-2H3
• InChIKey: BZGBXNBROBZKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-methoxy-N-methylbenzamide
• IUPAC Traditional name: 4-cyano-N-methoxy-N-methylbenzamide
• Synonyms: 4-Cyano-N-methoxy-N-methylbenzenecarboxamide; 4-[Methoxy(methyl)carbamoyl]benzonitrile; 4-Cyano-N-methoxy-N-methylbenzamide

Database IDs

• CAS Number: 116332-64-0
• MDL Number: MFCD07367975
• PubChem SID: 162048888
• PubChem CID: 11019640

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2784374
• LogD (pH = 7.4): 1.2784374
• Log P: 1.2784374
• Molar Refractivity: 52.0016 cm^3
• Polarizability: 19.38056 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 98%