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

• ChemBase ID: 9158
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: c1c(ccc(c1)CC(=O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H7F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: ZMTIBXQPXBUWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: [4-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: 4-(Trifluoromethoxy)phenylacetic acid; 4-(Trifluoromethoxy)phenylacetic acid 98%; 4-(Trifluoromethoxy)phenylacetic acid; 2-[4-(trifluoromethoxy)phenyl]acetic acid; 2-(4-(trifluoromethoxy)phenyl)acetic acid; 4-(三氟甲氧基)苯乙酸; 4-(三氟甲氧基)苯基乙酸

Database IDs

• CAS Number: 4315-07-5; 4315-7-5
• EC Number: 000-000-0
• MDL Number: MFCD00061239
• Beilstein Number: 2695336
• PubChem SID: 24878649; 160972465
• PubChem CID: 2777319

CALCULATED PROPERTIES

• Acid pKa: 3.6222782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1682438
• LogD (pH = 7.4): -0.29302925
• Log P: 3.0421057
• Molar Refractivity: 40.4359 cm^3
• Polarizability: 16.63034 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-88 °C(lit.); 86-88°C; 86-88°C; 87 - 89°C
• Hydrophobicity(logP): 2.442

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CF3OC6H4CH2CO2H

DETAILS

Sigma Aldrich - 542962

Packaging
1, 5 g in glass bottle