2-chloropyridine-4-carbonitrile

• ChemBase ID: 13753
• Molecular Formular: C6H3ClN2
• Molecular Mass: 138.55442
• Monoisotopic Mass: 137.99847579
• SMILES: n1c(cc(cc1)C#N)Cl
• Canonical SMILES: N#Cc1ccnc(c1)Cl
• InChI: InChI=1S/C6H3ClN2/c7-6-3-5(4-8)1-2-9-6/h1-3H
• InChIKey: QRXBTPFMCTXCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-4-carbonitrile
• IUPAC Traditional name: 2-chloropyridine-4-carbonitrile
• Synonyms: 2-Chloro-4-cyanopyridine; 2-Chloro-4-pyridinecarbonitrile; 2-Chloro-4-cyanopyridine; 2-Chloroisonicotinonitrile; 2-Chloroisonicotinonitrile; 2-Chloropyridine-4-carbonitrile; 2-Chloro-4-cyanopyridine; 2-氯-4-氰基吡啶; 2-氯-4-吡啶甲腈; 2-氯-4-氰基吡啶

Database IDs

• CAS Number: 33252-30-1
• MDL Number: MFCD00174318
• Beilstein Number: 113927
• PubChem SID: 24879022; 160977060
• PubChem CID: 568638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4358914
• LogD (pH = 7.4): 1.4358914
• Log P: 1.4358914
• Molar Refractivity: 35.4888 cm^3
• Polarizability: 13.21618 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to light yellow crystal
• Melting Point: 69-71°C; 69-72°C; 69-73 °C(lit.); 69-73°C; 70 - 72 °C
• Boiling Point: 104-106°C/15mm; 104-106°C/15mm
• Hydrophobicity(logP): 1.015

Safety Information

• Storage Warning: IRRITANT, TOXIC; Irritant/Store under Argon
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: > 95%; 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H3ClN2

DETAILS

Sigma Aldrich - 548227

Packaging
5, 25 g in glass bottle