ethyl 5-bromopyridine-3-carboxylate

• ChemBase ID: 15242
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: C(=O)(c1cc(cnc1)Br)OCC
• Canonical SMILES: CCOC(=O)c1cncc(c1)Br
• InChI: InChI=1S/C8H8BrNO2/c1-2-12-8(11)6-3-7(9)5-10-4-6/h3-5H,2H2,1H3
• InChIKey: PCPIANOJERKFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromopyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-bromopyridine-3-carboxylate
• Synonyms: Ethyl 5-bromonicotinate; Ethyl 5-bromopyridine-3-carboxylate; Ethyl 5-bromonicotinate 99%; 5-Bromonicotinic acid ethyl ester; Ethyl 5-bromonicotinate; ethyl 5-bromopyridine-3-carboxylate; 5-溴烟酸乙酯

Database IDs

• CAS Number: 20986-40-7
• MDL Number: MFCD00040366
• Beilstein Number: 131473
• PubChem SID: 160978549
• PubChem CID: 140785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8845642
• LogD (pH = 7.4): 1.8846103
• Log P: 1.8846109
• Molar Refractivity: 48.2978 cm^3
• Polarizability: 18.62936 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41°C; 39-42°C; 40-41°C
• Boiling Point: 86-92°C/0.5mm; 86-92°C/0.5mm
• Hydrophobicity(logP): 2.188

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 97%; 98%