4-(trifluoromethyl)benzoic acid

• ChemBase ID: 9294
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: FC(F)(F)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
• InChIKey: SWKPKONEIZGROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: P-CF3 benzoic acid; 4-trifluoromethylbenzoic acid
• Synonyms: p-Trifluoromethylbenzoic acid; 4-(Trifluoromethyl)benzoic acid 98%; 4-(Trifluoromethyl)benzoic acid; α,α,α-Trifluoro-p-toluic acid; 4-Carboxybenzotrifluoride; 4-(Trifluoromethyl)benzoic acid; p-CARBOXYBENZOTRIFLUORIDE; alpha,alpha,alpha-Trifluoro-p-toluic acid; α,α,α-三氟对甲苯酸; 对三氟甲基苯甲酸; 4-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 455-24-3?; 455-24-3
• EC Number: 207-242-8
• MDL Number: MFCD00002562
• Beilstein Number: 2049241
• PubChem SID: 24851805; 24889561; 160972601
• PubChem CID: 9966

CALCULATED PROPERTIES

• Acid pKa: 4.0487056
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0458971
• LogD (pH = 7.4): -0.6217935
• Log P: 2.5086772
• Molar Refractivity: 39.2879 cm^3
• Polarizability: 14.031501 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 220°C; 219-220 °C(lit.); 219-220°C; 219-222 °C; 219-222°C; 220-222°C
• Boiling Point: 247°C/753mm; 247°C/753mm
• Hydrophobicity(logP): 2.94

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: true; 是
• 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: ≥97.0% (T); 95%; 97%; 98%; 98+%
• Grade: purum
• Ignition Residue: ≤0.2%
• Linear Formula: CF3C6H4CO2H

DETAILS

MP Biomedicals - 05205811

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196894

Packaging
5 g in glass bottle