2,6-dichloropyridine-3-carbonitrile

• ChemBase ID: 67423
• Molecular Formular: C6H2Cl2N2
• Molecular Mass: 172.99948
• Monoisotopic Mass: 171.95950343
• SMILES: c1(c(ccc(n1)Cl)C#N)Cl
• Canonical SMILES: Clc1nc(Cl)ccc1C#N
• InChI: InChI=1S/C6H2Cl2N2/c7-5-2-1-4(3-9)6(8)10-5/h1-2H
• InChIKey: LFCADBSUDWERJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyridine-3-carbonitrile
• IUPAC Traditional name: 2,6-dichloropyridine-3-carbonitrile
• Synonyms: 2,6-Dichloropyridine-3-carbonitrile; 2,6-Dichloropyridine-3-carbonitrile; 3-Cyano-2,6-dichloropyridine; 2,6-Dichloronicotinonitrile; 2,6-Dichloronicotinonitrile; 2,6-Dichloronicotinonitrile; 2,6-Dichloropyridine-3-carbonitrile; 2,6-二氯烟腈; 2,6-二氯吡啶-3-甲腈

Database IDs

• CAS Number: 40381-90-6
• MDL Number: MFCD03411341
• PubChem SID: 162033158
• PubChem CID: 12605538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2601132
• LogD (pH = 7.4): 2.2601132
• Log P: 2.2601132
• Molar Refractivity: 41.3549 cm^3
• Polarizability: 15.2359085 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-125 °C; 121-125°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H2Cl2N2

DETAILS

Sigma Aldrich - 703079

Packaging
1 g in glass bottle

Sigma Aldrich - 684872

Packaging
1 g in glass bottle
250 mg in glass bottle