2,3,6-trichlorobenzoic acid

• ChemBase ID: 158786
• Molecular Formular: C7H3Cl3O2
• Molecular Mass: 225.45652
• Monoisotopic Mass: 223.91986238
• SMILES: c1cc(c(c(c1Cl)C(=O)O)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1Cl)C(=O)O)Cl
• InChI: InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
• InChIKey: XZIDTOHMJBOSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trichlorobenzoic acid
• IUPAC Traditional name: 2,3,6-trichlorobenzoic acid
• Synonyms: 2,3,6-Trichloro-benzoic acid; 2,3,6-Trichlorobenzoic acid; 2,3,6-三氯苯甲酸

Database IDs

• CAS Number: 50-31-7
• EC Number: 200-026-4
• MDL Number: MFCD00053310
• PubChem SID: 162252921; 24899185
• PubChem CID: 5759

CALCULATED PROPERTIES

• Acid pKa: 1.9046106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18270361
• LogD (pH = 7.4): -0.08183401
• Log P: 3.4429626
• Molar Refractivity: 47.7286 cm^3
• Polarizability: 18.568039 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C; 126-127 °C(lit.)
• Hydrophobicity(logP): 2.848

Safety Information

• RTECS: DH7700000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 22-51/53
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: 95%
• Grade: technical grade (COA not provided with product)
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C7H3Cl3O2