2-bromo-4-(trifluoromethyl)benzoic acid

• ChemBase ID: 66959
• Molecular Formular: C8H4BrF3O2
• Molecular Mass: 269.0153696
• Monoisotopic Mass: 267.93467603
• SMILES: C(=O)(c1c(cc(cc1)C(F)(F)F)Br)O
• Canonical SMILES: OC(=O)c1ccc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C8H4BrF3O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
• InChIKey: SINIIFNWZPCJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-bromo-4-(trifluoromethyl)benzoic acid
• Synonyms: 2-Bromo-4-(trifluoromethyl)benzoic acid; 2-Bromo-4-(trifluoromethyl)benzoic acid; 3-Bromo-4-carboxybenzotrifluoride; 2-溴-4-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 328-89-2
• EC Number: 206-339-2
• MDL Number: MFCD07368837
• PubChem SID: 162032695
• PubChem CID: 67605

CALCULATED PROPERTIES

• Acid pKa: 3.2242305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0229291
• LogD (pH = 7.4): -0.16365188
• Log P: 3.2774298
• Molar Refractivity: 46.9107 cm^3
• Polarizability: 17.241238 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; 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%