4-(4-chlorophenyl)-2,6-bis(pyridin-2-yl)pyridine

• ChemBase ID: 141563
• Molecular Formular: C21H14ClN3
• Molecular Mass: 343.80896
• Monoisotopic Mass: 343.08762514
• SMILES: c1ccnc(c1)c1cc(cc(n1)c1ccccn1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1
• InChI: InChI=1S/C21H14ClN3/c22-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-23-18)25-21(14-16)19-6-2-4-12-24-19/h1-14H
• InChIKey: UPOMZZQMFGCHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2,6-bis(pyridin-2-yl)pyridine
• IUPAC Traditional name: 4-(4-chlorophenyl)-2,6-bis(pyridin-2-yl)pyridine
• Synonyms: 4′-(4-Chlorophenyl)-2, 2′:6′, 2″-terpyridine; 4′-(4-氯苯基)-2, 2′:6′, 2″-三联吡啶

Database IDs

• CAS Number: 89972-75-8
• MDL Number: MFCD06796985
• PubChem SID: 162235797
• PubChem CID: 10871645

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4070683
• LogD (pH = 7.4): 5.409322
• Log P: 5.4093504
• Molar Refractivity: 98.3127 cm^3
• Polarizability: 42.55879 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 168-172 °C

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
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319-H413
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H14ClN3

DETAILS

Sigma Aldrich - 687073

Application
Terpyridine ligands (building block) for making organometallic complexes used in solar cells.1
Packaging
1, 5 g in glass bottle