2-bromopyridine-3-carboxylic acid

• ChemBase ID: 16266
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1cnc(c(c1)C(=O)O)Br
• Canonical SMILES: OC(=O)c1cccnc1Br
• InChI: InChI=1S/C6H4BrNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)
• InChIKey: MMWNKXIFVYQOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyridine-3-carboxylic acid
• IUPAC Traditional name: 2-bromopyridine-3-carboxylic acid
• Synonyms: 2-bromopyridine-3-carboxylic acid; 2-Bromopyridine-3-carboxylic acid; 2-Bromonicotinic acid; 2-Bromo-3-pyridinecarboxylic acid; 2-Bromo-nicotinic acid; 2-Bromonicotinic acid; 2-Bromopyridine-3-carboxylic acid; 3-Bromopyridine-3-carboxylic acid; 2-Bromonicotinic acid; 2-溴烟酸; 2-溴吡啶-3-甲酸; 2-溴烟酸

Database IDs

• CAS Number: 35905-85-2
• MDL Number: MFCD01646068
• PubChem SID: 24882487; 160979573
• PubChem CID: 233262

CALCULATED PROPERTIES

• Acid pKa: 3.6199293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4889707
• LogD (pH = 7.4): -1.94865
• Log P: 1.3874309
• Molar Refractivity: 39.6223 cm^3
• Polarizability: 14.873933 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200°C(dec); 200-203 °C(lit.); 200-203°C; ca 254°C
• Partition Coefficient: 1.552
• Hydrophobicity(logP): 1.055

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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 - 632465

Packaging
1, 5 g in glass bottle