N-(cyanomethyl)acetamide

• ChemBase ID: 152834
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: CC(=O)NCC#N
• Canonical SMILES: CC(=O)NCC#N
• InChI: InChI=1S/C4H6N2O/c1-4(7)6-3-2-5/h3H2,1H3,(H,6,7)
• InChIKey: LHWCUMYXUCPQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyanomethyl)acetamide
• IUPAC Traditional name: N-(cyanomethyl)acetamide
• Synonyms: AAN; 2-(Acetamido)acetonitrile; Aceturic acid nitrile; N-(Cyanomethyl)acetamide; 2-(乙酰胺基)乙腈; 醋尿酸腈; N-(氰甲基)乙酰胺

Database IDs

• CAS Number: 4814-80-6
• MDL Number: MFCD00019815
• Beilstein Number: 1700811
• PubChem SID: 24888148; 162246977
• PubChem CID: 354969

CALCULATED PROPERTIES

• Molar Refractivity: 24.4265 cm^3
• Polarizability: 9.20643 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.149221
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.271542
• LogD (pH = 7.4): -1.333145
• Log P: -1.2706801

PROPERTIES

Physical Property

• Melting Point: 68-73 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (CHN)
• Linear Formula: CH3CONHCH2CN

DETAILS

Sigma Aldrich - 83845

Packaging
5 g in poly bottle