methyl 2,6-dichloropyridine-3-carboxylate

• ChemBase ID: 44731
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1(c(nc(cc1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-2-3-5(8)10-6(4)9/h2-3H,1H3
• InChIKey: IFVVGOJYWCHRCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dichloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2,6-dichloropyridine-3-carboxylate
• Synonyms: Methyl 2,6-dichloronicotinate; Methyl 2,6-dichloronicotinate; Methyl 2,6-dichloropyridine-3-carboxylate; methyl 2,6-dichloropyridine-3-carboxylate; 2,6-Dichloronicotinic acid methyl ester; Methyl 2,6-dichloropyridine-3-carboxylate; Methyl 2,6-dichloronicotinate; 2,6-二氯烟酸甲酯; 2,6-二氯吡啶-3-羧酸甲酯; 2,6-二氯烟酸甲酯

Database IDs

• CAS Number: 65515-28-8
• MDL Number: MFCD07369794
• PubChem SID: 162049494; 24884204
• PubChem CID: 11106516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.407494
• LogD (pH = 7.4): 2.407494
• Log P: 2.407494
• Molar Refractivity: 47.6586 cm^3
• Polarizability: 17.898592 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55 °C; 53-55°C; 56 - 58°C; 56-60 °C(lit.)
• Hydrophobicity(logP): 1.793

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 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: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; >97%; 95%; 97%
• Empirical Formula (Hill Notation): C7H5Cl2NO2

DETAILS

Sigma Aldrich - 656437

Application
Replacement of chlorides with fluorides using anhydrous nucleophilic fluoride salts generated from potassium fluoride and an arene transfer agent.1
Packaging
1 g in glass bottle