1-(2H5)ethyl(2H5)pyridin-1-ium bromide

• ChemBase ID: 140375
• Molecular Formular: C7H10BrN
• Molecular Mass: 188.065
• Monoisotopic Mass: 186.99966133
• SMILES: c1cc[n+](cc1)CC.[Br-]
• Canonical SMILES: CC[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C7H10N.BrH/c1-2-8-6-4-3-5-7-8;/h3-7H,2H2,1H3;1H/q+1;/p-1
• InChIKey: ABFDKXBSQCTIKH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₅)ethyl(^2H₅)pyridin-1-ium bromide
• IUPAC Traditional name: 1-(^2H₅)ethyl(^2H₅)pyridin-1-ium bromide
• Synonyms: N-Ethylpyridinium bromide-d10

Database IDs

• CAS Number: 947601-99-2
• MDL Number: MFCD18252663
• PubChem SID: 162234619
• PubChem CID: 16108724

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.830987
• LogD (pH = 7.4): -2.830987
• Log P: -2.830987
• Molar Refractivity: 34.8051 cm^3
• Polarizability: 13.414015 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+10

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Grade: for NMR spectroscopy
• Isotopic Purity: ≥99 atom % D
• Compostion: carbon, 41.80-43.08%; nitrogen, 6.96-7.18%
• Empirical Formula (Hill Notation): C7D10BrN

DETAILS

Sigma Aldrich - 672505

Packaging
100 mg in glass bottle