ethyl 2-bromopyridine-3-carboxylate

• ChemBase ID: 294231
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: CCOC(=O)c1cccnc1Br
• Canonical SMILES: CCOC(=O)c1cccnc1Br
• InChI: InChI=1S/C8H8BrNO2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h3-5H,2H2,1H3
• InChIKey: QOFKYVXBHUEWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromopyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-bromopyridine-3-carboxylate
• Synonyms: Ethyl 2-bromonicotinate; 2-Bromonicotinic acid ethyl ester; Ethyl 2-bromopyridine-3-carboxylate; Ethyl 2-bromonicotinate; 2-溴烟酸乙酯

Database IDs

• CAS Number: 53087-78-8
• MDL Number: MFCD04113825
• PubChem SID: 180679762
• PubChem CID: 1415877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0901322
• LogD (pH = 7.4): 2.090133
• Log P: 2.090133
• Molar Refractivity: 49.14 cm^3
• Polarizability: 18.680117 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%