2-[(2H4)pyridin-2-yl](2H4)pyridine

• ChemBase ID: 151075
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: c1ccnc(c1)c1ccccn1
• Canonical SMILES: c1ccc(nc1)c1ccccn1
• InChI: InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H
• InChIKey: ROFVEXUMMXZLPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₄)pyridin-2-yl](^2H₄)pyridine
• IUPAC Traditional name: 2-[(^2H₄)pyridin-2-yl](^2H₄)pyridine
• Synonyms: 2,2′-Bipyridyl-d8; 2,2′-Dipyridyl-d8; 2,2′-二吡啶-d8; 2,2′-联吡啶-d8

Database IDs

• CAS Number: 32190-42-4
• MDL Number: MFCD00190432
• PubChem SID: 24872653; 162245233
• PubChem CID: 11378683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9542185
• LogD (pH = 7.4): 1.956794
• Log P: 1.9568269
• Molar Refractivity: 46.1364 cm^3
• Polarizability: 19.623108 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-73 °C(lit.)
• Boiling Point: 273 °C(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 164.07 by atom % calculation
• Empirical Formula (Hill Notation): C10D8N2

DETAILS

Sigma Aldrich - 491306

Packaging
1 g in glass bottle
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