2,6-bis(2H3)methylpyridine

• ChemBase ID: 134910
• Molecular Formular: C7H9N
• Molecular Mass: 107.15306
• Monoisotopic Mass: 107.07349929
• SMILES: Cc1cccc(n1)C
• Canonical SMILES: Cc1cccc(n1)C
• InChI: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3
• InChIKey: OISVCGZHLKNMSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(^2H₃)methylpyridine
• IUPAC Traditional name: 2,6-bis(^2H₃)methylpyridine
• Synonyms: 2,6-Dimethyl-d6-pyridine; 2,6-Lutidine-(dimethyl-d6); 2,6-二甲基-d6-吡啶; 2,6-二甲基吡啶-二甲基-d6

Database IDs

• CAS Number: 10259-14-0
• MDL Number: MFCD04118251
• PubChem SID: 162229186
• PubChem CID: 10844363

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.00787011
• LogD (pH = 7.4): 0.96252024
• Log P: 1.0183138
• Molar Refractivity: 33.0841 cm^3
• Polarizability: 13.136549 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143-145 °C
• Flash Point: 37 °C; 98.6 °F
• Density: 0.971 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 113.13 by atom % calculation
• Empirical Formula (Hill Notation): C7D6H3N

DETAILS

Sigma Aldrich - 613657

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.