(2H4)butanedinitrile

• ChemBase ID: 138940
• Molecular Formular: C4H4N2
• Molecular Mass: 80.08796
• Monoisotopic Mass: 80.03744814
• SMILES: C(C#N)CC#N
• Canonical SMILES: N#CCCC#N
• InChI: InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2
• InChIKey: IAHFWCOBPZCAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)butanedinitrile
• IUPAC Traditional name: (^2H₄)butanedinitrile
• Synonyms: Succinonitrile-d4; 琥珀腈-d4

Database IDs

• CAS Number: 23923-29-7
• MDL Number: MFCD00001950
• PubChem SID: 162233191; 24857632
• PubChem CID: 16211868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.28258523
• LogD (pH = 7.4): -0.28258523
• Log P: -0.28258523
• Molar Refractivity: 21.4956 cm^3
• Polarizability: 7.803686 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-56 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: NCCD2CD2CN

DETAILS

Sigma Aldrich - 293067

Packaging
5 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.