N-(4-cyano-3-methylphenyl)acetamide

• ChemBase ID: 73336
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: N#Cc1c(cc(cc1)NC(=O)C)C
• Canonical SMILES: N#Cc1ccc(cc1C)NC(=O)C
• InChI: InChI=1S/C10H10N2O/c1-7-5-10(12-8(2)13)4-3-9(7)6-11/h3-5H,1-2H3,(H,12,13)
• InChIKey: SRCREJLHAPEANJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyano-3-methylphenyl)acetamide
• IUPAC Traditional name: N-(4-cyano-3-methylphenyl)acetamide
• Synonyms: 4-Acetamido-2-methylbenzonitrile; 4-Acetamido-2-methylbenzonitrile; 4-Acetamido-o-tolunitrile; 4-乙酰氨基-2-甲基苯甲氰; 4-乙酰氨基-2-甲基苯甲腈

Database IDs

• CAS Number: 321162-59-8
• MDL Number: MFCD02258877
• PubChem SID: 24874717; 162038256
• PubChem CID: 2737380

CALCULATED PROPERTIES

• Acid pKa: 14.074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5804738
• LogD (pH = 7.4): 1.5804737
• Log P: 1.5804738
• Molar Refractivity: 51.6838 cm^3
• Polarizability: 18.800417 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-164 °C(lit.); 161-164°C; 161-164°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3CONHC6H4CN

DETAILS

Sigma Aldrich - 549681

Packaging
5, 25 g in glass bottle