2-bromopyridine-4-carboxylic acid

• ChemBase ID: 13647
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1(cc(ccn1)C(=O)O)Br
• Canonical SMILES: Brc1nccc(c1)C(=O)O
• InChI: InChI=1S/C6H4BrNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)
• InChIKey: YBTKGKVQEXAYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyridine-4-carboxylic acid
• IUPAC Traditional name: 2-bromopyridine-4-carboxylic acid
• Synonyms: 2-Bromoisonicotinic acid; 2-Bromopyridine-4-carboxylic acid; 2-bromopyridine-4-carboxylic acid; 2-Bromo-4-pyridinecarboxylic acid; 2-Bromopyridine-4-carboxylic acid; 2-Bromoisonicotinic acid; 2-Bromo-isonicotinic acid; 2-溴异烟酸; 2-溴吡啶-4-甲酸; 2-溴吡啶-4-羧酸

Database IDs

• CAS Number: 66572-56-3
• EC Number: 000-000-0
• MDL Number: MFCD01646069
• Beilstein Number: 471895
• PubChem SID: 160976954
• PubChem CID: 222701

CALCULATED PROPERTIES

• Acid pKa: 3.581119
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52617455
• LogD (pH = 7.4): -1.9621179
• Log P: 1.3874309
• Molar Refractivity: 39.6223 cm^3
• Polarizability: 14.871227 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-220 °C; 229-231°C; 234-236°C; ca 225°C dec.
• Partition Coefficient: 1.591
• Hydrophobicity(logP): 1.705

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 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: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4BrNO2

DETAILS

Sigma Aldrich - 703990

Packaging
1, 5 g in glass bottle