methyl 2-bromopyridine-3-carboxylate

• ChemBase ID: 142695
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: COC(=O)c1cccnc1Br
• Canonical SMILES: COC(=O)c1cccnc1Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3
• InChIKey: RAFFKXWNTXTTFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromopyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-bromopyridine-3-carboxylate
• Synonyms: 2-Bromonicotinic acid methyl ester; Methyl 2-bromonicotinate; Methyl 2-bromopyridine-3-carboxylate; methyl 2-bromopyridine-3-carboxylate; Methyl 2-bromonicotinate; 2-BROMO-3-PYRIDINECARBOXYLIC ACID METHYL ESTER; 2-溴烟酸甲酯; 甲基-2-溴烟酸酯; 2-溴吡啶-3-甲酸甲酯

Database IDs

• CAS Number: 52718-95-3
• MDL Number: MFCD07367915
• PubChem SID: 162236921
• PubChem CID: 12349191

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7333244
• LogD (pH = 7.4): 1.733325
• Log P: 1.733325
• Molar Refractivity: 44.3914 cm^3
• Polarizability: 16.88241 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-37 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6BrNO2

DETAILS

Sigma Aldrich - 706892

Packaging
1 g in glass bottle