dicyanomethanaminium 4-methylbenzene-1-sulfonate

• ChemBase ID: 302125
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].C(#N)C(C#N)[NH3+]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].[NH3+]C(C#N)C#N
• InChI: InChI=1S/C7H8O3S.C3H3N3/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(6)2-5/h2-5H,1H3,(H,8,9,10);3H,6H2
• InChIKey: MEUWQVWJLLBVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyanomethanaminium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: dicyanomethanaminium tosylate
• Synonyms: Aminomalononitrile p-toluenesulfonate; 氨基丙二腈对甲苯磺酸盐

Database IDs

• CAS Number: 5098-14-6
• EC Number: 225-817-1
• MDL Number: MFCD00012848
• Beilstein Number: 4050747

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 40.6 cm^3
• Polarizability: 16.615282 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 169°C dec.

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%