2,4,5-trifluoro-3-methylbenzoic acid

• ChemBase ID: 70856
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: C(=O)(c1c(c(c(c(c1)F)F)C)F)O
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1F)C)F
• InChI: InChI=1S/C8H5F3O2/c1-3-6(10)4(8(12)13)2-5(9)7(3)11/h2H,1H3,(H,12,13)
• InChIKey: CISXRFRLKWCFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluoro-3-methylbenzoic acid
• IUPAC Traditional name: 2,4,5-trifluoro-3-methylbenzoic acid
• Synonyms: 2,4,5-Trifluoro-3-methylbenzoic acid; 3-METHYL-2,4,5-TRIFLUOROBENZOIC ACID

Database IDs

• CAS Number: 112822-85-2
• MDL Number: MFCD04972492
• PubChem SID: 162036564
• PubChem CID: 11805514

CALCULATED PROPERTIES

• Acid pKa: 3.1523075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25039318
• LogD (pH = 7.4): -0.8811054
• Log P: 2.572356
• Molar Refractivity: 39.0046 cm^3
• Polarizability: 13.891222 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%