2-acetylpropanedinitrile

• ChemBase ID: 147243
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: CC(=O)C(C#N)C#N
• Canonical SMILES: N#CC(C(=O)C)C#N
• InChI: InChI=1S/C5H4N2O/c1-4(8)5(2-6)3-7/h5H,1H3
• InChIKey: FGRLXMNNTHBYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetylpropanedinitrile
• IUPAC Traditional name: 2-acetylpropanedinitrile
• Synonyms: Acetylmalononitrile; 乙酰基丙二腈

Database IDs

• CAS Number: 1187-11-7
• MDL Number: MFCD00129155
• PubChem SID: 162241434; 24862010
• PubChem CID: 3457331

CALCULATED PROPERTIES

• Acid pKa: 8.52883
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15131438
• LogD (pH = 7.4): -0.18150015
• Log P: -0.15091513
• Molar Refractivity: 26.7892 cm^3
• Polarizability: 9.771173 Å^3
• Polar Surface Area: 64.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-141 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3COCH(CN)2

DETAILS

Sigma Aldrich - 360945

Packaging
1, 5 g in glass bottle