3-bromo-2,4,5-trifluorobenzoic acid

• ChemBase ID: 93785
• Molecular Formular: C7H2BrF3O2
• Molecular Mass: 254.9887896
• Monoisotopic Mass: 253.91902596
• SMILES: OC(=O)c1c(c(c(c(c1)F)F)Br)F
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1F)Br)F
• InChI: InChI=1S/C7H2BrF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1H,(H,12,13)
• InChIKey: VWVLSESGZBAPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,4,5-trifluorobenzoic acid
• IUPAC Traditional name: 3-bromo-2,4,5-trifluorobenzoic acid
• Synonyms: 3-Bromo-2,4,5-trifluorobenzoic acid; 3-bromo-2,4,5-trifluorobenzoic acid; 3-溴-2,4,5-三氟苯甲酸

Database IDs

• CAS Number: 104222-42-6; 33564-64-6
• MDL Number: MFCD05664065
• Beilstein Number: 7584381
• PubChem SID: 162080451
• PubChem CID: 2783246

CALCULATED PROPERTIES

• Acid pKa: 3.0064685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37100986
• LogD (pH = 7.4): -0.646132
• Log P: 2.8276873
• Molar Refractivity: 41.5862 cm^3
• Polarizability: 15.445521 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-123°C; 122-123°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%