methyl 2-bromopyridine-4-carboxylate

• ChemBase ID: 13757
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: C(=O)(c1ccnc(c1)Br)OC
• Canonical SMILES: COC(=O)c1ccnc(c1)Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3
• InChIKey: MULLTHQTADMZDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromopyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-bromopyridine-4-carboxylate
• Synonyms: Methyl 2-bromoisonicotinate; Methyl 2-bromopyridine-4-carboxylate; 2-Bromo-isonicotinic acid methyl ester; Methyl 2-bromoisonicotinate; Methyl 2-bromopyridine-4-carboxylate; Methyl 2-bromoisonicotinate 98%; 2-溴异烟酸甲酯; 2-溴吡啶-4-甲酸甲酯

Database IDs

• CAS Number: 26156-48-9
• MDL Number: MFCD03791265
• Beilstein Number: 128656
• PubChem SID: 160977064
• PubChem CID: 3847768

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.733324
• LogD (pH = 7.4): 1.733325
• Log P: 1.733325
• Molar Refractivity: 44.3914 cm^3
• Polarizability: 16.879667 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-36°C; 35-37°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥94.5% (GC); 94.5-104.5% (titration); 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6BrNO2

DETAILS

Sigma Aldrich - 689505

Packaging
1, 5 g in poly tube