2-(2H3)ethenyl(2H4)pyridine

• ChemBase ID: 136464
• Molecular Formular: C7H7N
• Molecular Mass: 105.13718
• Monoisotopic Mass: 105.05784923
• SMILES: c1ccnc(c1)C=C
• Canonical SMILES: C=Cc1ccccn1
• InChI: InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2
• InChIKey: KGIGUEBEKRSTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)ethenyl(^2H₄)pyridine
• IUPAC Traditional name: 2-(^2H₃)ethenyl(^2H₄)pyridine
• Synonyms: 2-Vinylpyridine-d7

Database IDs

• MDL Number: MFCD09951880
• PubChem SID: 162230734
• PubChem CID: 71309834

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6400613
• LogD (pH = 7.4): 1.7247332
• Log P: 1.7259365
• Molar Refractivity: 33.1403 cm^3
• Polarizability: 13.00956 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-82 °C/29 mmHg(lit.)
• Flash Point: 118.4 °F; 48 °C
• Density: 1.038 at 25 °C
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 10-20-25-34-42/43
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H314-H317-H334
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 111.97 by atom % calculation
• Empirical Formula (Hill Notation): C7D7N

DETAILS

Sigma Aldrich - 729213

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.