methyl 5-bromopyridine-3-carboxylate

• ChemBase ID: 16164
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: C(=O)(c1cc(cnc1)Br)OC
• Canonical SMILES: COC(=O)c1cncc(c1)Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,1H3
• InChIKey: AAJZXPWBILCHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromopyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromopyridine-3-carboxylate
• Synonyms: Methyl 5-bromopyridine-3-carboxylate; 3-Bromo-5-(methoxycarbonyl)pyridine; 5-Bromopyridine-3-carboxylic acid methyl ester; 5-Bromonicotinic acid methyl ester; Methyl 5-bromonicotinate; Methyl 5-bromopyridine-3-carboxylate; Methyl 5-bromonicotinate; Methyl 5-bromonicotinate; 5-溴吡啶-3-羧酸甲酯; 5-溴烟酸甲酯; 5-溴吡啶-3-甲酸甲酯; 5-溴烟酸甲酯

Database IDs

• CAS Number: 29681-44-5
• MDL Number: MFCD00173668
• PubChem SID: 160979471; 24884288
• PubChem CID: 699336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5277561
• LogD (pH = 7.4): 1.5278023
• Log P: 1.527803
• Molar Refractivity: 43.5492 cm^3
• Polarizability: 16.832375 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100 °C; 96-98°C; 97-99°C; 98-100°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 37/38-41
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 657425

Application
Substrate used in a microwave-assisted, palladium-catalyzed arylation of acetone as its TMS enol ether.1
Packaging
5 g in glass bottle