2,6-dichloro-4-methylpyridine-3-carbonitrile

• ChemBase ID: 15086
• Molecular Formular: C7H4Cl2N2
• Molecular Mass: 187.02606
• Monoisotopic Mass: 185.9751535
• SMILES: c1(c(c(cc(n1)Cl)C)C#N)Cl
• Canonical SMILES: N#Cc1c(C)cc(nc1Cl)Cl
• InChI: InChI=1S/C7H4Cl2N2/c1-4-2-6(8)11-7(9)5(4)3-10/h2H,1H3
• InChIKey: LSPMHHJCDSFAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2,6-dichloro-4-methylpyridine-3-carbonitrile
• Synonyms: 3-Cyano-2,6-dichloro-4-methylpyridine; 2,6-Dichloro-4-methylpyridine-3-carbonitrile; 2,6-Dichloro-4-methylnicotinonitrile; 2,6-dichloro-4-methylpyridine-3-carbonitrile; 2,6-Dichloro-4-methylnicotinonitrile; 2,6-Dichloro-3-cyano-4-methylpyridine; 2,6-Dichloro-4-methylnicotinonitrile; 2,6-二氯-3-腈基-4-甲基 吡啶; 2,6-二氯-4-甲基尼克腈

Database IDs

• CAS Number: 875-35-4
• EC Number: 212-873-7
• MDL Number: MFCD00052633
• PubChem SID: 24883275; 160978393
• PubChem CID: 70131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7735348
• LogD (pH = 7.4): 2.7735348
• Log P: 2.7735348
• Molar Refractivity: 46.3961 cm^3
• Polarizability: 16.984447 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112 °C(lit.); 108-112°C; 108-112°C
• Hydrophobicity(logP): 2.217

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Toxic (T); X
• UN Number: 2811; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/21-25-37/38-41-43
• Safety Statements: 26-36/37/39-45; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H317-H318-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H4Cl2N2

DETAILS

Sigma Aldrich - 643521

Packaging
5, 25 g in glass bottle