1-(cyanomethyl)pyridin-1-ium chloride

• ChemBase ID: 146298
• Molecular Formular: C7H7ClN2
• Molecular Mass: 154.59688
• Monoisotopic Mass: 154.02977591
• SMILES: c1cc[n+](cc1)CC#N.[Cl-]
• Canonical SMILES: N#CC[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C7H7N2.ClH/c8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,7H2;1H/q+1;/p-1
• InChIKey: HEJOROWXIWLCMS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyanomethyl)pyridin-1-ium chloride
• IUPAC Traditional name: 1-(cyanomethyl)pyridin-1-ium chloride
• Synonyms: 1-(Cyanomethyl)pyridinium chloride; N-(Cyanomethyl)pyridinium chloride; 1-(氰甲基)氯化吡啶; N-(氰甲基)氯化吡啶鎓

Database IDs

• CAS Number: 17281-59-3
• EC Number: 241-312-9
• MDL Number: MFCD00031933
• Beilstein Number: 3728392
• PubChem SID: 162240496; 24868963
• PubChem CID: 2734116

CALCULATED PROPERTIES

• Acid pKa: 9.661171
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.6518927
• LogD (pH = 7.4): -3.6542318
• Log P: -3.6518629
• Molar Refractivity: 35.1204 cm^3
• Polarizability: 13.184802 Å^3
• Polar Surface Area: 27.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-170 °C(lit.); 173-175°C

Safety Information

• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 25-36/37/38
• Safety Statements: 26-36; 26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H7ClN2

DETAILS

Sigma Aldrich - 454745

Packaging
5 g in glass bottle

REFERENCES

• 1,3-Dipole precursor: Aust. J. Chem., 20, 2441 (1967) and succeeding papers.