2-chloro-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 7575
• Molecular Formular: C8H4ClF3O2
• Molecular Mass: 224.5643696
• Monoisotopic Mass: 223.98519171
• SMILES: c1(ccc(c(c1)C(=O)O)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)
• InChIKey: WLXRKCGYQAKHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)benzoic acid
• Synonyms: 2-Chloro-5-(trifluoromethyl)benzoic acid; 2-Chloro-5-(trifluoromethyl)benzoic acid 98%; 2-Chloro-5-(trifluoromethyl)benzoic acid; 2-氯-5-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 657-06-7
• MDL Number: MFCD00061094
• PubChem SID: 160970882; 24863469
• PubChem CID: 688182

CALCULATED PROPERTIES

• Acid pKa: 2.9285884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58552444
• LogD (pH = 7.4): -0.36975724
• Log P: 3.112722
• Molar Refractivity: 44.0927 cm^3
• Polarizability: 16.059633 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-96 °C(lit.); 93-96°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 98+%
• Linear Formula: ClC6H3(CF3)CO2H

DETAILS

Sigma Aldrich - 376833

Packaging
5 g in glass bottle