2-[2-(trifluoromethoxy)phenyl]acetic acid

• ChemBase ID: 9173
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: c1ccc(c(c1)CC(=O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C9H7F3O3/c10-9(11,12)15-7-4-2-1-3-6(7)5-8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: QFLBBLZROQPTAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: [2-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: 2-(Trifluoromethoxy)phenylacetic acid; 2-(Carboxymethyl)-alpha,alpha,alpha-trifluoroanisole; 2-(Trifluoromethoxy)phenylacetic acid 98%; 2-(Trifluoromethoxy)phenylacetic acid; 2-(2-(trifluoromethoxy)phenyl)acetic acid; 2-(三氟甲氧基)苯基乙酸

Database IDs

• CAS Number: 220239-67-8
• EC Number: 000-000-0
• MDL Number: MFCD00236325
• PubChem SID: 160972480
• PubChem CID: 2777313

CALCULATED PROPERTIES

• Acid pKa: 3.6230457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1689844
• LogD (pH = 7.4): -0.2927523
• Log P: 3.0421057
• Molar Refractivity: 40.4359 cm^3
• Polarizability: 16.630512 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C; 54-56°C
• Flash Point: 103°C

Safety Information

• Storage Warning: 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: 97%; 98%