methyl 6-bromo-2-chloropyridine-3-carboxylate

• ChemBase ID: 32984
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: c1c(nc(c(c1)C(=O)OC)Cl)Br
• Canonical SMILES: COC(=O)c1ccc(nc1Cl)Br
• InChI: InChI=1S/C7H5BrClNO2/c1-12-7(11)4-2-3-5(8)10-6(4)9/h2-3H,1H3
• InChIKey: RSFOIRKITQYSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-2-chloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-bromo-2-chloropyridine-3-carboxylate
• Synonyms: Methyl 6-bromo-2-chloronicotinate; Methyl 6-bromo-2-chloronicotinate

Database IDs

• CAS Number: 1142192-03-7
• MDL Number: MFCD11857730
• PubChem SID: 160996291
• PubChem CID: 46736854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5575469
• LogD (pH = 7.4): 2.5575469
• Log P: 2.5575469
• Molar Refractivity: 50.2575 cm^3
• Polarizability: 18.949568 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H5BrClNO2

DETAILS

Sigma Aldrich - ADE000594

Other Notes
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