2-aminoprop-1-ene-1,1,3-tricarbonitrile

• ChemBase ID: 82230
• Molecular Formular: C6H4N4
• Molecular Mass: 132.12276
• Monoisotopic Mass: 132.04359615
• SMILES: N#CC(=C(CC#N)N)C#N
• Canonical SMILES: N#CCC(=C(C#N)C#N)N
• InChI: InChI=1S/C6H4N4/c7-2-1-6(10)5(3-8)4-9/h1,10H2
• InChIKey: BNHGNFYPZNDLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoprop-1-ene-1,1,3-tricarbonitrile
• IUPAC Traditional name: tricyanoaminopropene
• Synonyms: 2-aminoprop-1-ene-1,1,3-tricarbonitrile; 2-Amino-1,1-3-tricyanopropene; Malononitrile dimer; 2-Amino-1,1,3-propenetricarbonitrile; 2-氨基-1,1,3-三氰基丙烯; 丙二腈二聚体; 2-氨基-1-丙烯基-1,1,3-三甲腈

Database IDs

• CAS Number: 868-54-2
• EC Number: 212-777-5
• MDL Number: MFCD00001851
• Beilstein Number: 1756131
• PubChem SID: 24846768; 24846352; 162069349
• PubChem CID: 13356

CALCULATED PROPERTIES

• Acid pKa: 19.194405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1696956
• LogD (pH = 7.4): -1.1696956
• Log P: -1.1696956
• Molar Refractivity: 35.7933 cm^3
• Polarizability: 12.262109 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-173 °C; 171-173 °C(lit.)

Safety Information

• RTECS: UD2340000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 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
• RID/ADR: UN 3259 8/PG 3

Product Information

• Purity: ≥98.0% (N); 95+%; 97%
• Grade: purum
• Linear Formula: (NC)2C=C(NH2)CH2CN

DETAILS

Sigma Aldrich - 107417

Packaging
5 g in glass bottle