3,4,5-trichlorobenzoic acid

• ChemBase ID: 180179
• Molecular Formular: C7H3Cl3O2
• Molecular Mass: 225.45652
• Monoisotopic Mass: 223.91986238
• SMILES: c1(c(cc(C(=O)O)cc1Cl)Cl)Cl
• Canonical SMILES: OC(=O)c1cc(Cl)c(c(c1)Cl)Cl
• InChI: InChI=1S/C7H3Cl3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
• InChIKey: ICUICNRYLHKQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trichlorobenzoic acid
• IUPAC Traditional name: benzoic acid, 3,4,5-trichloro-
• Synonyms: 3,4,5-Trichlorobenzoic acid

Database IDs

• CAS Number: 51-39-8
• PubChem SID: 164236089
• PubChem CID: 5812

CALCULATED PROPERTIES

• Acid pKa: 3.7822628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7236341
• LogD (pH = 7.4): 0.17252435
• Log P: 3.4429626
• Molar Refractivity: 47.7286 cm^3
• Polarizability: 18.567387 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%