2,3,5-trichlorobenzoic acid

• ChemBase ID: 7853
• Molecular Formular: C7H3Cl3O2
• Molecular Mass: 225.45652
• Monoisotopic Mass: 223.91986238
• SMILES: c1(cc(c(c(c1)C(=O)O)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H3Cl3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
• InChIKey: CGFDSIZRJWMQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trichlorobenzoic acid
• IUPAC Traditional name: benzoic acid, 2,3,5-trichloro-
• Synonyms: 2,3,5-Trichlorobenzoic acid; 2,3,5-Trichlorobenzoic acid; 2,3,5-三氯苯甲酸

Database IDs

• CAS Number: 50-73-7
• MDL Number: MFCD00060674
• Beilstein Number: 2097064
• PubChem SID: 160971160; 24861943
• PubChem CID: 66121

CALCULATED PROPERTIES

• Acid pKa: 2.7332292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7446381
• LogD (pH = 7.4): -0.055957045
• Log P: 3.4429626
• Molar Refractivity: 47.7286 cm^3
• Polarizability: 18.551504 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164°C; 166-167 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: DH7525000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: Cl3C6H2CO2H

DETAILS

Sigma Aldrich - 357782

Packaging
1 g in glass bottle