3-chloropyridine-4-carbonitrile

• ChemBase ID: 66727
• Molecular Formular: C6H3ClN2
• Molecular Mass: 138.55442
• Monoisotopic Mass: 137.99847579
• SMILES: c1c(c(ccn1)C#N)Cl
• Canonical SMILES: N#Cc1ccncc1Cl
• InChI: InChI=1S/C6H3ClN2/c7-6-4-9-2-1-5(6)3-8/h1-2,4H
• InChIKey: JLLJPPBGJVCFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyridine-4-carbonitrile
• IUPAC Traditional name: 3-chloropyridine-4-carbonitrile
• Synonyms: 3-Chloroisonicotinonitrile; 3-Chloro-4-cyanopyridine; 3-Chloro-4-pyridinecarbonitrile; 3-Chloro-isonicotinonitrile; 3-chloropyridine-4-carbonitrile; 3-Chloro-4-cyanopyridine; 3-Chloro-4-cyanopyridine; 3-Chloropyridine-4-carbonitrile; 3-Chloroisonicotinonitrile; 3-氯-4-氰吡啶

Database IDs

• CAS Number: 68325-15-5
• MDL Number: MFCD05663706
• PubChem SID: 162032463
• PubChem CID: 10678306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.215714
• LogD (pH = 7.4): 1.2157142
• Log P: 1.2157142
• Molar Refractivity: 34.4275 cm^3
• Polarizability: 13.186033 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 71-73°C; 71-74°C; 71-74°C
• Hydrophobicity(logP): 0.885

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Store under Argon
• 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%