but-2-enedinitrile

• ChemBase ID: 105028
• Molecular Formular: C4H2N2
• Molecular Mass: 78.07208
• Monoisotopic Mass: 78.02179807
• SMILES: N#C/C=C/C#N
• Canonical SMILES: N#C/C=C/C#N
• InChI: InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H
• InChIKey: KYPOHTVBFVELTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-enedinitrile; (2E)-but-2-enedinitrile
• IUPAC Traditional name: but-2-enedinitrile; 2-butenedinitrile, (E)-
• Synonyms: FUMARONITRILE; trans-1,2-Dicyanoethylene; Fumaronitrile; trans-2-Butenedinitrile; 反式-1,2-二氰基乙烯; 反丁烯二腈; 富马酸腈

Database IDs

• CAS Number: 764-42-1
• EC Number: 212-122-3
• MDL Number: MFCD00001928
• Beilstein Number: 969245
• PubChem SID: 162092282; 24871650; 24847987
• PubChem CID: 637930

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.40831673
• LogD (pH = 7.4): 0.40831673
• Log P: 0.40831673
• Molar Refractivity: 22.5656 cm^3
• Polarizability: 7.5550866 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95 °C(lit.); 94-99°C
• Boiling Point: 186 °C(lit.); 186°C
• Density: 0.94

Safety Information

• Storage Condition: 2-8°C
• RTECS: LT2300000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; 3439; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 23/25; 25; R:25
• Safety Statements: 36/37/39-45; 36-45; S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H331
• GHS Precautionary statements: P261-P301 + P310-P311; P261-P311; P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: ≥98.0% (GC); 98%; 98+%
• Grade: purum
• Linear Formula: NCCH=CHCN

DETAILS

MP Biomedicals - 05207909

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 131016

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 47980

Other Notes
Precursor of the corresponding amidate, a cross-linking agent for modifying proteins via amidation according to Davies and Stark1