2-aminopropanedinitrile; 4-methylbenzene-1-sulfonic acid

• ChemBase ID: 85743
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: S(=O)(=O)(c1ccc(cc1)C)O.N#CC(C#N)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.NC(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: 2-aminopropanedinitrile; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 2-aminopropanedinitrile; toluenesulfonic acid; 2-aminopropanedinitrile para-toluene sulfonate
• Synonyms: Aminomalononitrile p-toluenesulfonate; Aminopropanedinitrile 4-methylbenzenesulphonate; Aminomalononitrile p-toluenesulphonate; 2-Aminomalononitrile toluene-4-sulphonate; 对苯二磺酸氨基丙二酰丁氰

Database IDs

• CAS Number: 5098-14-6
• EC Number: 225-817-1
• MDL Number: MFCD00012848
• Beilstein Number: 4050747
• PubChem SID: 24853217; 162072859
• PubChem CID: 563049

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225

PROPERTIES

Physical Property

• Melting Point: 169°C; 174 °C (dec.)(lit.)

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: NH2CH(CN)2 · CH3C6H4SO3H

DETAILS

Sigma Aldrich - 221147

Packaging
5, 25 g in glass bottle