5-bromo-2-(trifluoromethyl)pyridine-4-carboxylic acid

• ChemBase ID: 24260
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: c1(cc(c(cn1)Br)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(ncc1Br)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO2/c8-4-2-12-5(7(9,10)11)1-3(4)6(13)14/h1-2H,(H,13,14)
• InChIKey: XNVAVQMVAYUTBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylic acid
• Synonyms: 5-Bromo-2-(trifluoromethyl)isonicotinic acid; 5-Bromo-2-(trifluoromethyl)pyridine-4-carboxylic acid; 5-Bromo-2-(trifluoromethyl)pyridine-4-carboxylic acid; 5-溴-2-(三氟甲基)吡啶-4-甲酸

Database IDs

• CAS Number: 749875-16-9
• MDL Number: MFCD10687236
• PubChem SID: 160987567
• PubChem CID: 28306936

CALCULATED PROPERTIES

• Acid pKa: 3.483052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43764418
• LogD (pH = 7.4): -0.9347705
• Log P: 2.4456077
• Molar Refractivity: 44.3818 cm^3
• Polarizability: 16.538736 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-218°C; 235-238°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%