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

• ChemBase ID: 91222
• Molecular Formular: C15H10ClN3
• Molecular Mass: 267.713
• Monoisotopic Mass: 267.05632502
• SMILES: n1c(cc(cc1c1ncccc1)Cl)c1ccccn1
• Canonical SMILES: Clc1cc(nc(c1)c1ccccn1)c1ccccn1
• InChI: InChI=1S/C15H10ClN3/c16-11-9-14(12-5-1-3-7-17-12)19-15(10-11)13-6-2-4-8-18-13/h1-10H
• InChIKey: AHEMFMCEBIJRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-bis(pyridin-2-yl)pyridine
• IUPAC Traditional name: 4-chloro-2,6-bis(pyridin-2-yl)pyridine
• Synonyms: 4′-Chloro-2,2′:6′,2′′-terpyridine; 4'-Chloro-2,2':6',2"-terpyridine; 4'-Chloro-2,2':6',2''-terpyridine; 4′-氯-2,2′:6′,2′′-三联吡啶; 4'-氯-2,2':6',2''-三联吡啶

Database IDs

• CAS Number: 128143-89-5
• EC Number: 000-000-0
• MDL Number: MFCD00191930
• Beilstein Number: 3613386
• PubChem SID: 24865338; 162077926
• PubChem CID: 667748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7600453
• LogD (pH = 7.4): 3.762099
• Log P: 3.7621253
• Molar Refractivity: 73.1765 cm^3
• Polarizability: 31.487848 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150 °C(lit.); 148-150°C; 148-152°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C15H10ClN3

DETAILS

Sigma Aldrich - 405868

Packaging
1 g in glass bottle