N-(4-cyanophenyl)acetamide

• ChemBase ID: 73311
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: N#Cc1ccc(cc1)NC(=O)C
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)
• InChIKey: UFKRTEWFEYWIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyanophenyl)acetamide
• IUPAC Traditional name: acetamide, N-(4-cyanophenyl)-
• Synonyms: N-(4-Cyanophenyl)acetamide; 4-Acetamidobenzonitrile; 4′-Cyanoacetanilide; 4-Acetamidobenzonitrile; p-ACETAMINOBENZONITRILE; N-(4-Cyanophenyl)acetamide; 4'-Cyanoacetanilide; 4-乙酰氨苯甲腈; 4'-氰基乙酰苯胺; 4'-氰基乙酰基苯胺

Database IDs

• CAS Number: 35704-19-9
• EC Number: 252-685-2
• MDL Number: MFCD00001814
• PubChem SID: 162038231; 24850118
• PubChem CID: 37256

CALCULATED PROPERTIES

• Acid pKa: 14.061358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0670524
• LogD (pH = 7.4): 1.0670522
• Log P: 1.0670524
• Molar Refractivity: 46.6426 cm^3
• Polarizability: 17.035872 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-206°C; 204-206°C; 206-208 °C(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: AE1846000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-28-36/37/39-45; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3CONHC6H4CN

DETAILS

MP Biomedicals - 05207639

MP Biomedicals Rare Chemical collection