3-chloropyridine-2-carbonitrile

• ChemBase ID: 21455
• Molecular Formular: C6H3ClN2
• Molecular Mass: 138.55442
• Monoisotopic Mass: 137.99847579
• SMILES: c1(c(cccn1)Cl)C#N
• Canonical SMILES: N#Cc1ncccc1Cl
• InChI: InChI=1S/C6H3ClN2/c7-5-2-1-3-9-6(5)4-8/h1-3H
• InChIKey: YDPLFBIGFQFIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyridine-2-carbonitrile
• IUPAC Traditional name: 3-chloropyridine-2-carbonitrile
• Synonyms: 3-Chloro-2-cyanopyridine; 3-Chloropyridine-2-carbonitrile; 3-Chloropicolinonitrile; 3-Chloropyridine-2-carbonitrile; 3-Chloro-2-cyanopyridine; 3-Chloro-2-pyridinecarbonitrile; 2-Cyano-3-chloropyridine; 3-Chloro-2-cyanopyridine; 3-氯-2-氰吡啶

Database IDs

• CAS Number: 38180-46-0
• MDL Number: MFCD03788834
• PubChem SID: 160984762
• PubChem CID: 818258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6015642
• LogD (pH = 7.4): 1.6015645
• Log P: 1.6015645
• Molar Refractivity: 34.0555 cm^3
• Polarizability: 13.190933 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Yellow Solid
• Melting Point: 83-85°C; 83-85°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Harmful
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 95+%; 98%