methyl 6-chloro-2-methylpyridine-4-carboxylate

• ChemBase ID: 92177
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: n1c(cc(cc1C)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cc(C)nc(c1)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-5-3-6(8(11)12-2)4-7(9)10-5/h3-4H,1-2H3
• InChIKey: BDWMGYZSQKGUFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-2-methylpyridine-4-carboxylate; methyl 2-chloro-6-methylpyridine-4-carboxylate
• IUPAC Traditional name: methyl 6-chloro-2-methylpyridine-4-carboxylate; methyl 2-chloro-6-methylpyridine-4-carboxylate
• Synonyms: Methyl 2-chloro-6-picoline-4-carboxylate; Methyl 2-chloro-6-methylpyridine-4-carboxylate; 2-Chloro-4-(methoxycarbonyl)-6-methylpyridine; Methyl 2-chloro-6-methylisonicotinate 97%; Methyl 2-chloro-6-methylisonicotinate; Methyl 2-chloro-6-methylpyridine-4-carboxylate; 2-氯-6-甲基异烟酸甲酯; 2-氯-6-甲基吡啶-4-羧酸甲酯

Database IDs

• CAS Number: 3998-90-1
• MDL Number: MFCD04038391
• PubChem SID: 162078875; 24883661
• PubChem CID: 2759833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7146395
• LogD (pH = 7.4): 1.7146423
• Log P: 1.7146424
• Molar Refractivity: 46.384 cm^3
• Polarizability: 17.61029 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62 °C(lit.); 58-62°C
• Boiling Point: 124-125 °C/7 mmHg(lit.); 124-125°C/7mm

Safety Information

• Storage Warning: Irritant/Corrosive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H8ClNO2

DETAILS

Sigma Aldrich - 649481

Packaging
1, 5 g in glass bottle