2-(trifluoromethoxy)benzoic acid

• ChemBase ID: 9159
• Molecular Formular: C8H5F3O3
• Molecular Mass: 206.1187096
• Monoisotopic Mass: 206.01907868
• SMILES: c1ccc(c(c1)C(=O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
• InChIKey: JMYSPFGUBNENSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 2-(trifluoromethoxy)benzoic acid
• Synonyms: o-Trifluoromethoxybenzoic acid; 2-(Trifluoromethoxy)benzoic acid 97%; 2-(Trifluoromethoxy)benzoic acid; 2-(Trifluoromethoxy)benzoic acid; 2-(三氟甲氧基)苯甲酸

Database IDs

• CAS Number: 1979-29-9; 150436-84-3
• EC Number: 000-000-0
• MDL Number: MFCD00052325
• Beilstein Number: 2645481
• PubChem SID: 160972466
• PubChem CID: 2777223

CALCULATED PROPERTIES

• Acid pKa: 3.5208752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0903436
• LogD (pH = 7.4): -0.30710527
• Log P: 3.0619402
• Molar Refractivity: 36.3845 cm^3
• Polarizability: 14.842 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-80 °C; 78 - 80°C; 78-80°C; 78-80°C
• Hydrophobicity(logP): 2.703

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C8H5F3O3

DETAILS

Sigma Aldrich - 724564

Packaging
1, 5 g in glass bottle