5-bromopyridine-3-carboxylic acid

• ChemBase ID: 15112
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1ncc(cc1C(=O)O)Br
• Canonical SMILES: OC(=O)c1cc(Br)cnc1
• InChI: InChI=1S/C6H4BrNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)
• InChIKey: FQIUCPGDKPXSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromonicotinic acid
• Synonyms: 5-Bromo-3-pyridinecarboxylic acid; 5-Bromonicotinic acid; 5-Bromopyridine-3-carboxylic acid; 5-Bromo-nicotinic acid; 5-bromonicotinic acid; 5-Bromonicotinic acid; 5-Bromopyridine-3-carboxylic acid; 5-Bromonicotinic acid 98%; 5-溴烟酸; 5-溴吡啶-3-甲酸; 5-溴吡啶-3-甲酸; 5-溴烟酸

Database IDs

• CAS Number: 20826-04-4
• EC Number: 244-065-5
• MDL Number: MFCD00009783
• Beilstein Number: 115854
• PubChem SID: 160978419; 24853685
• PubChem CID: 88707

CALCULATED PROPERTIES

• Acid pKa: 3.722233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61280787
• LogD (pH = 7.4): -2.12174
• Log P: 1.181909
• Molar Refractivity: 38.7801 cm^3
• Polarizability: 14.825092 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180 °C(lit.); 178-180°C; 182-185 °C; 182-186°C; ca 179°C(sub)
• Partition Coefficient: 1.184

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: QT0868000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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: ≥97.0% (T); 95+%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H4BrNO2

DETAILS

Sigma Aldrich - 228435

Packaging
10, 50 g in glass bottle