methyl 4-chloropyridine-2-carboxylate hydrochloride

• ChemBase ID: 16260
• Molecular Formular: C7H7Cl2NO2
• Molecular Mass: 208.04198
• Monoisotopic Mass: 206.98538383
• SMILES: c1cnc(cc1Cl)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cc(Cl)ccn1.Cl
• InChI: InChI=1S/C7H6ClNO2.ClH/c1-11-7(10)6-4-5(8)2-3-9-6;/h2-4H,1H3;1H
• InChIKey: PAGFSBPYVNFHAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloropyridine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-chloropyridine-2-carboxylate hydrochloride
• Synonyms: 4-Chloro-pyridine-2-carboxylic acid methyl ester hydrochloride; Methyl 4-Chloropyridine-2-carboxylate Hydrochloride; 4-Chloro-2-pyridinecarboxylic Acid Methyl Ester Hydrochloride; Methyl 4-Chloropicolinate Hydrochloride Salt; Methyl 4-chloropicolinate hydrochloride; Methyl 4-chloropyridine-2-carboxylate hydrochloride; 4-Chloro-pyridine-2-carboxylic acid methyl ester hydrochloride

Database IDs

• CAS Number: 176977-85-8
• MDL Number: MFCD05864729
• PubChem SID: 160979567
• PubChem CID: 16655470

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: Hot Methanol; Water
• Apperance: Light Yellow Solid
• Melting Point: 136-138°C; 150°C(dec)

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H7Cl2NO2

DETAILS

Sigma Aldrich - ADE000255

Other Notes
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