2,4,5-trichlorobenzoic acid

• ChemBase ID: 88947
• Molecular Formular: C7H3Cl3O2
• Molecular Mass: 225.45652
• Monoisotopic Mass: 223.91986238
• SMILES: OC(=O)c1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc(C(=O)O)c(cc1Cl)Cl
• InChI: InChI=1S/C7H3Cl3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
• InChIKey: PTFNNDHASFGWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trichlorobenzoic acid
• IUPAC Traditional name: 2,4,5-trichlorobenzoic acid
• Synonyms: 2,4,5-Trichlorobenzoic acid

Database IDs

• CAS Number: 50-82-8
• MDL Number: MFCD01662044
• PubChem SID: 162075833
• PubChem CID: 5786

CALCULATED PROPERTIES

• Acid pKa: 2.9214694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90937674
• LogD (pH = 7.4): -0.04024104
• Log P: 3.4429626
• Molar Refractivity: 47.7286 cm^3
• Polarizability: 18.55533 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-164°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%