methyl 5-bromopyridine-2-carboxylate

• ChemBase ID: 67376
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(ccc(cn1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cn1)Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-7(10)6-3-2-5(8)4-9-6/h2-4H,1H3
• InChIKey: JEURNBCYNWNADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromopyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromopyridine-2-carboxylate
• Synonyms: Methyl 5-bromopyridine-2-carboxylate; 5-Bromopyridine-2-carboxylic acid methyl ester; Methyl 5-bromopyridine-2-carboxylate; Methyl 5-bromopicolinate; 5-BROMOPYRIDINE-2-CARBOXYLIC ACID METHYL ESTER; Methyl 5-bromopicolinate; 5-溴吡啶-2-羧酸甲酯

Database IDs

• CAS Number: 29682-15-3
• MDL Number: MFCD04112493
• PubChem SID: 162033111
• PubChem CID: 7016458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7136499
• LogD (pH = 7.4): 1.7136532
• Log P: 1.7136533
• Molar Refractivity: 43.1772 cm^3
• Polarizability: 16.837582 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-103°C
• Hydrophobicity(logP): 1.238

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%; 95+%; 98%; 98+%