2-chloro-4-(trifluoromethyl)benzoic acid

• ChemBase ID: 68681
• Molecular Formular: C8H4ClF3O2
• Molecular Mass: 224.5643696
• Monoisotopic Mass: 223.98519171
• SMILES: C(=O)(c1c(cc(cc1)C(F)(F)F)Cl)O
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
• InChIKey: DTIJZEUKFYGSEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)benzoic acid
• Synonyms: 2-Chloro-4-(trifluoromethyl)benzoic acid; 4-Carboxy-3-chlorobenzotrifluoride

Database IDs

• CAS Number: 23228-45-7
• MDL Number: MFCD06208178
• PubChem SID: 162034411
• PubChem CID: 11118363

CALCULATED PROPERTIES

• Acid pKa: 3.043058
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6895438
• LogD (pH = 7.4): -0.3565304
• Log P: 3.112722
• Molar Refractivity: 44.0927 cm^3
• Polarizability: 16.061075 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.087

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%