2-[4-(trifluoromethoxy)phenoxy]acetic acid

• ChemBase ID: 99641
• Molecular Formular: C9H7F3O4
• Molecular Mass: 236.1446896
• Monoisotopic Mass: 236.02964336
• SMILES: O(c1ccc(cc1)OCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)COc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H7F3O4/c10-9(11,12)16-7-3-1-6(2-4-7)15-5-8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: QHSBEEUEIRDHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenoxy]acetic acid
• IUPAC Traditional name: 4-(trifluoromethoxy)phenoxyacetic acid
• Synonyms: 4-(Trifluoromethoxy)phenoxyacetic acid 97%; 4-(Trifluoromethoxy)phenoxyacetic acid; 2-[4-(trifluoromethoxy)phenoxy]acetic acid; 2-(4-(trifluoromethoxy)phenoxy)acetic acid; 4-(三氟甲氧基)苯氧基乙酸

Database IDs

• CAS Number: 72220-50-9
• MDL Number: MFCD00052352
• PubChem SID: 162085904
• PubChem CID: 697705

CALCULATED PROPERTIES

• Acid pKa: 3.1197777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3723975
• LogD (pH = 7.4): -0.7338529
• Log P: 2.7246695
• Molar Refractivity: 41.6761 cm^3
• Polarizability: 17.42123 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C

Safety Information

• Storage Warning: Corrosive
• 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: 95%; 97%