methyl 2,6-dichloropyridine-4-carboxylate

• ChemBase ID: 43547
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: n1c(cc(C(=O)OC)cc1Cl)Cl
• Canonical SMILES: COC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-2-5(8)10-6(9)3-4/h2-3H,1H3
• InChIKey: XSKGHSUHOYEBTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: methyl 2,6-dichloropyridine-4-carboxylate
• Synonyms: Methyl 2,6-dichloroisonicotinate; Methyl 2,6-dichloropyridine-4-carboxylate; 2,6-Dichloropyridine-4-carboxylic acid methyl ester; Methyl 2,6-dichloroisonicotinate; Methyl 2,6-dichloropyridine-4-carboxylate; 2,6-Dichloro-4-(methoxycarbonyl)pyridine; 2,6-二氯异烟酸甲酯; 2,6-二氯吡啶-4-羧酸甲酯

Database IDs

• CAS Number: 42521-09-5
• EC Number: 255-868-5
• MDL Number: MFCD00044409
• PubChem SID: 24885312; 162048310
• PubChem CID: 93237

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: 17.880014 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-83°C; 80-84 °C; 80-84°C; 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 675962

Packaging
5 g in glass bottle