4-bromo-3,5-difluorobenzoic acid

• ChemBase ID: 301057
• Molecular Formular: C7H3BrF2O2
• Molecular Mass: 236.9983264
• Monoisotopic Mass: 235.92844778
• SMILES: c1c(cc(c(c1F)Br)F)C(=O)O
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1)F)Br
• InChI: InChI=1S/C7H3BrF2O2/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2H,(H,11,12)
• InChIKey: NLLRAEQVOZOSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-difluorobenzoic acid
• IUPAC Traditional name: 4-bromo-3,5-difluorobenzoic acid
• Synonyms: 4-Bromo-3,5-difluorobenzoic acid

Database IDs

• MDL Number: MFCD18917156

CALCULATED PROPERTIES

• Acid pKa: 3.406678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60379833
• LogD (pH = 7.4): -0.7162329
• Log P: 2.6849852
• Molar Refractivity: 41.3698 cm^3
• Polarizability: 15.457326 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 96%