4-(2H3)methylpyridine

• ChemBase ID: 137707
• Molecular Formular: C6H7N
• Molecular Mass: 93.12648
• Monoisotopic Mass: 93.05784923
• SMILES: Cc1ccncc1
• Canonical SMILES: Cc1ccncc1
• InChI: InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3
• InChIKey: FKNQCJSGGFJEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₃)methylpyridine
• IUPAC Traditional name: 4-(^2H₃)methylpyridine
• Synonyms: 4-Picoline-(methyl-d3); 4-皮考林-甲基-d3

Database IDs

• CAS Number: 10259-18-4
• MDL Number: MFCD00074871
• PubChem SID: 162231969
• PubChem CID: 45051857

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8493784
• LogD (pH = 7.4): 1.2582027
• Log P: 1.2689948
• Molar Refractivity: 28.9423 cm^3
• Polarizability: 11.289465 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: ~145 °C(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 0.988 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5045(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1993
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/22-24-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H311-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P312
• RID/ADR: UN 1993 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Empirical Formula (Hill Notation): C6D3H4N

DETAILS

Sigma Aldrich - 316849

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.