methyl 6-bromopyridine-2-carboxylate

• ChemBase ID: 67787
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(cccc(n1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(n1)Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3
• InChIKey: SGNCOKUHMXLGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromopyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-bromopyridine-2-carboxylate
• Synonyms: 6-Bromopicolinic acid methyl ester; Methyl 6-bromo-2-pyridinecarboxylate; Methyl-6-bromopyridine-2-carboxylate; Methyl 6-bromopicolinate; Methyl 6-bromopicolinate; 2-Bromo-6-(methoxycarbonyl)pyridine; Methyl 6-bromopyridine-2-carboxylate 98%; 6-溴-2-吡啶甲酸甲酯; 6-溴吡啶甲酸甲酯; 甲基-6-溴吡啶-2-羧酸酯

Database IDs

• CAS Number: 26218-75-7
• MDL Number: MFCD06203934
• PubChem SID: 162033522; 24883731
• PubChem CID: 16217886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9191753
• LogD (pH = 7.4): 1.9191753
• Log P: 1.9191753
• Molar Refractivity: 44.0194 cm^3
• Polarizability: 16.884928 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-96 °C(lit.); 92-96°C

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 650110

Packaging
1, 5 g in glass bottle