1-(2H9)butyl(2H5)pyridin-1-ium chloride

• ChemBase ID: 137433
• Molecular Formular: C9H14ClN
• Molecular Mass: 171.66716
• Monoisotopic Mass: 171.08147713
• SMILES: c1cc[n+](cc1)CCCC.[Cl-]
• Canonical SMILES: CCCC[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C9H14N.ClH/c1-2-3-7-10-8-5-4-6-9-10;/h4-6,8-9H,2-3,7H2,1H3;1H/q+1;/p-1
• InChIKey: POKOASTYJWUQJG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₉)butyl(^2H₅)pyridin-1-ium chloride
• IUPAC Traditional name: 1-(^2H₉)butyl(^2H₅)pyridin-1-ium chloride
• Synonyms: 1-Butylpyridinium chloride-d14; N-Butylpyridinium chloride-d14; 1-丁基氯化吡啶鎓-d14; N-正丁基氯化吡啶-d14

Database IDs

• CAS Number: 312623-96-4
• MDL Number: MFCD00190395
• PubChem SID: 24872801; 162231696
• PubChem CID: 16213593

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.863896
• LogD (pH = 7.4): -1.863896
• Log P: -1.863896
• Molar Refractivity: 43.9301 cm^3
• Polarizability: 17.10789 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133 °C(lit.)
• Mass Shift: M+14

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 185.47 by atom % calculation
• Empirical Formula (Hill Notation): C9D14ClN

DETAILS

Sigma Aldrich - 493090

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.