bis(2-aminoacetonitrile); sulfuric acid

• ChemBase ID: 295792
• Molecular Formular: C4H10N4O4S
• Molecular Mass: 210.2116
• Monoisotopic Mass: 210.04227582
• SMILES: C(C#N)N.OS(=O)(=O)O.C(C#N)N
• Canonical SMILES: OS(=O)(=O)O.NCC#N.NCC#N
• InChI: InChI=1S/2C2H4N2.H2O4S/c2*3-1-2-4;1-5(2,3)4/h2*1,3H2;(H2,1,2,3,4)
• InChIKey: NQHWLBZZBSYIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-aminoacetonitrile); sulfuric acid
• IUPAC Traditional name: bis(aminoacetonitrile); sulfuric acid
• Synonyms: Glycinonitrile sulfate; Aminoacetonitrile sulfate; 氨基乙氰硫酸盐

Database IDs

• CAS Number: 5466-22-8
• EC Number: 226-772-0
• MDL Number: MFCD00012851
• Beilstein Number: 3916094
• Merck Index: 14412
• PubChem SID: 180681323
• PubChem CID: 44630054

CALCULATED PROPERTIES

• Acid pKa: -3.034349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.569452
• LogD (pH = 7.4): -5.594027
• Log P: -0.841552
• Molar Refractivity: 13.7708 cm^3
• Polarizability: 6.279968 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 160°C dec.

Safety Information

• Storage Warning: Hygroscopic
• RTECS: MC2100000
• European Hazard Symbols: Toxic (T)
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%