3-bromo-5-(trifluoromethoxy)benzoic acid

• ChemBase ID: 100232
• Molecular Formular: C8H4BrF3O3
• Molecular Mass: 285.0147696
• Monoisotopic Mass: 283.92959065
• SMILES: O=C(c1cc(cc(c1)OC(F)(F)F)Br)O
• Canonical SMILES: Brc1cc(cc(c1)C(=O)O)OC(F)(F)F
• InChI: InChI=1S/C8H4BrF3O3/c9-5-1-4(7(13)14)2-6(3-5)15-8(10,11)12/h1-3H,(H,13,14)
• InChIKey: OYWFMHKHBDYTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 3-bromo-5-(trifluoromethoxy)benzoic acid
• Synonyms: 3-Bromo-5-(trifluoromethoxy)benzoic acid; 3-Bromo-5-(trifluoromethoxy)benzoic acid; 3-溴-5-(三氟甲氧基)苯甲酸

Database IDs

• CAS Number: 453565-90-; 453565-90-7
• MDL Number: MFCD04116041
• PubChem SID: 162086363
• PubChem CID: 2782843

CALCULATED PROPERTIES

• Acid pKa: 3.6712682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0041316
• LogD (pH = 7.4): 0.51387167
• Log P: 3.830693
• Molar Refractivity: 44.0073 cm^3
• Polarizability: 18.060682 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°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: 97%; 98%