2-fluoro-5-(trifluoromethoxy)benzoic acid

• ChemBase ID: 98629
• Molecular Formular: C8H4F4O3
• Molecular Mass: 224.1091728
• Monoisotopic Mass: 224.00965687
• SMILES: OC(=O)c1c(ccc(c1)OC(F)(F)F)F
• Canonical SMILES: OC(=O)c1cc(ccc1F)OC(F)(F)F
• InChI: InChI=1S/C8H4F4O3/c9-6-2-1-4(15-8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)
• InChIKey: CSMVUVGPLMTFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 2-fluoro-5-(trifluoromethoxy)benzoic acid
• Synonyms: 2-Fluoro-5-(trifluoromethoxy)benzoic acid; 2-Fluoro-5-(trifluoromethoxy)benzoic acid; 2-氟-5-三氟甲氧基苯甲酸

Database IDs

• CAS Number: 886497-85-4
• EC Number: None
• MDL Number: MFCD04115887
• PubChem SID: 162105156
• PubChem CID: 3852520

CALCULATED PROPERTIES

• Acid pKa: 3.0208752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7611286
• LogD (pH = 7.4): -0.26741883
• Log P: 3.2046423
• Molar Refractivity: 36.6009 cm^3
• Polarizability: 14.80448 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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%