2-chloropyridine-3-carbonitrile

• ChemBase ID: 8482
• Molecular Formular: C6H3ClN2
• Molecular Mass: 138.55442
• Monoisotopic Mass: 137.99847579
• SMILES: N#Cc1c(Cl)nccc1
• Canonical SMILES: N#Cc1cccnc1Cl
• InChI: InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H
• InChIKey: JAUPUQRPBNDMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloropyridine-3-carbonitrile
• Synonyms: 2-Chloronicotinonitrile; 2-Chloro-3-pyridinecarbonitrile; 2-Chloro-3-cyanopyridine; 2-Chloropyridine-3-carbonitrile; 2-Chloronicotinonitrile 97%; 2-Chloro-3-pyridinecarbonitrile; 2-Chloro-nicotinonitrile; NSC 73287; 2-Chloro-3-cyanopyridine; 2-Chloro-3-cyanopyridine; 2-Chloronicotinonitrile; 2-氯-3-氰基吡啶; 2-氯-3-吡啶甲腈; 2-氯-3-氰基吡啶

Database IDs

• CAS Number: 6602-54-6
• EC Number: 229-550-1
• MDL Number: MFCD00014628
• Beilstein Number: 115772
• PubChem SID: 160971789; 24877547
• PubChem CID: 81079

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: 13.2328 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107 °C(lit.); 104-109°C; 105-109°C; 106-109°C
• Boiling Point: 112°C/1mm; 112°C/1mm

Safety Information

• Storage Warning: IRRITANT-HARMFUL, TOXIC; Toxic/Harmful/Irritant/Store under Argon
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3439; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H3ClN2

DETAILS

Sigma Aldrich - 535338

Packaging
25, 500 g in poly bottle