2-chloro-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 22229
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1(c(nc(cc1C)C)Cl)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1Cl)C
• InChI: InChI=1S/C8H7ClN2/c1-5-3-6(2)11-8(9)7(5)4-10/h3H,1-2H3
• InChIKey: RETJKTAVEQPNMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-Chloro-3-cyano-4,6-dimethylpyridine; 2-Chloro-4,6-dimethylnicotinonitrile; 2-Chloro-4,6-dimethylpyridine-3-carbonitrile; 2-Chloro-4,6-dimethylpyridine-3-carbonitrile; 2-Chloro-3-cyano-4,6-dimethylpyridine; 2-Chloro-4,6-dimethylnicotinonitrile; 2-氯-3-氰基-4,6-二甲基吡啶; 2-氯-4,6-二甲基尼古丁腈; 2-氯-4,6-二甲基吡啶-3-甲腈; 2-氯-3-氰基-4,6-二甲基吡啶

Database IDs

• CAS Number: 14237-71-9
• MDL Number: MFCD00051676
• Beilstein Number: 131348
• PubChem SID: 160985536
• PubChem CID: 223261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0806825
• LogD (pH = 7.4): 2.080683
• Log P: 2.080683
• Molar Refractivity: 45.1215 cm^3
• Polarizability: 16.749514 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C; 97-100°C; 97-99 °C; 97-99°C; 98 - 99 °C
• Partition Coefficient: 1.921

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T); X
• 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; 25-37/38-41
• 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-H315-H318-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 3439 6.1/PG 3

Product Information

• Purity: >95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H7ClN2

DETAILS

Sigma Aldrich - 700606

Packaging
5, 25 g in glass bottle