2-cyanoguanidine

• ChemBase ID: 123414
• Molecular Formular: C2H4N4
• Molecular Mass: 84.07996
• Monoisotopic Mass: 84.04359615
• SMILES: N(=C(N)N)C#N
• Canonical SMILES: N#CN=C(N)N
• InChI: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)
• InChIKey: QGBSISYHAICWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanoguanidine
• IUPAC Traditional name: 2-cyanoguanidine
• Synonyms: 2-cyanoguanidine; Cyanoguanidine; dicyanodiamide; N-cyanoguanidine; 1-cyanoguanidine; Guanidine-1-carbonitrile; dicyandiamie; Didie; DCe; Dicy

Database IDs

• CAS Number: 461-58-5
• EC Number: 207-312-8
• PubChem SID: 162217767
• PubChem CID: 10005
• Chemspider ID: 9611
• Wikipedia Title: 2-Cyanoguanidine

CALCULATED PROPERTIES

• Acid pKa: 19.783772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0326465
• LogD (pH = 7.4): -1.0326464
• Log P: -1.0326464
• Molar Refractivity: 21.2995 cm^3
• Polarizability: 7.347282 Å^3
• Polar Surface Area: 88.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 41.3 g/l in water
• Apperance: White crystals
• Melting Point: 209.5 °C
• Boiling Point: 252 °C
• Density: 1.400 g/cm^3
• Partition Coefficient: -0.52
• Henry Constant: 2.25·10^-10 atm.m3/mol

Safety Information

• RTECS: ME9950000
• Risk Statements: R20/21/22
• Safety Statements: S24/25
• Main Hazard: harmful (Xn)