methyl 4-chloropyridine-2-carboxylate

• ChemBase ID: 21439
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(C(=O)OC)cc(ccn1)Cl
• Canonical SMILES: COC(=O)c1cc(Cl)ccn1
• InChI: InChI=1S/C7H6ClNO2/c1-11-7(10)6-4-5(8)2-3-9-6/h2-4H,1H3
• InChIKey: VTENWIPSWAMPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloropyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-chloropyridine-2-carboxylate
• Synonyms: Methyl 4-chloropyridine-2-carboxylate; 4-Chloro-pyridine-2-carboxylic acid methyl ester; Methyl 4-chloro-2-pyridinecarboxylate; Methyl 4-chloropicolinate; Methyl 4-chloropyridine-2-carboxylate 97%; 4-Chloro-pyridine-2-carboxylic acid methyl ester; Methyl 4-Chloropyridine-2-carboxylate; Methyl 4-Chloro-2-picolinate; 4-Chloropyridine-2-carboxylic Acid Methyl Ester; Methyl 4-Chloropicolinate; methyl 4-chloropyridine-2-carboxylate

Database IDs

• CAS Number: 24484-93-3; 176977-85-8
• MDL Number: MFCD04116183
• PubChem SID: 160984746
• PubChem CID: 820890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5489266
• LogD (pH = 7.4): 1.5489451
• Log P: 1.5489453
• Molar Refractivity: 40.3592 cm^3
• Polarizability: 15.807827 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Brown Solid
• Melting Point: 40°C; 55 - 57°C; 56-58°C; 57 - 59 °C; 58-59°C
• Hydrophobicity(logP): 1.109

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6ClNO2

DETAILS

Sigma Aldrich - ADE000348

Other Notes
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