6-chloropyridine-2-carbonitrile

• ChemBase ID: 16378
• Molecular Formular: C6H3ClN2
• Molecular Mass: 138.55442
• Monoisotopic Mass: 137.99847579
• SMILES: c1c(nc(cc1)Cl)C#N
• Canonical SMILES: N#Cc1cccc(n1)Cl
• InChI: InChI=1S/C6H3ClN2/c7-6-3-1-2-5(4-8)9-6/h1-3H
• InChIKey: PGZHSVWXFKKCNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridine-2-carbonitrile
• IUPAC Traditional name: 6-chloropyridine-2-carbonitrile
• Synonyms: 6-Chloropicolinonitrile; 6-Chloropyridine-2-carbonitrile; 2-Chloro-6-cyanopyridine 98%; 2-Chloro-6-cyanopyridine; 6-Chloropicolinonitrile; 6-Chloropyridine-2-carbonitrile; 2-Chloro-6-cyanopyridine; 2-Chloro-6-cyanopyridine; 6-chloropyridine-2-carbonitrile; 2-氯-6-氰基吡啶

Database IDs

• CAS Number: 33252-29-8
• EC Number: 251-429-7
• MDL Number: MFCD00274527
• PubChem SID: 160979685; 24884192
• PubChem CID: 118424

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8217417
• LogD (pH = 7.4): 1.8217417
• Log P: 1.8217417
• Molar Refractivity: 35.1168 cm^3
• Polarizability: 13.221776 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C; 85-88°C; 85-88°C; 85-89 °C; 85-89°C
• Hydrophobicity(logP): 1.215

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3ClN2

DETAILS

Sigma Aldrich - 665967

Application
Substrate used in a Negishi coupling reaction with an arylzinc halide catalyzed by Pd-NHC (PEPPSI-Ipr, Catalog No. 668032).1
Packaging
1, 5 g in glass bottle