2,6-dichlorobenzoic acid

• ChemBase ID: 9070
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: C(=O)(O)c1c(Cl)cccc1Cl
• Canonical SMILES: OC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
• InChIKey: MRUDNSFOFOQZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichlorobenzoic acid
• IUPAC Traditional name: 2,6-dichlorobenzoic acid
• Synonyms: 2,6-Dichlorobenzoic acid; 2,6-Dichlorobenzoic acid; 2,6-Dichlorobenzoic acid 97%; 2,6-Dichloro-benzoic acid; 2,6-二氯苯甲酸

Database IDs

• CAS Number: 50-30-6
• EC Number: 200-025-9
• MDL Number: MFCD00002418
• Beilstein Number: 973858
• PubChem SID: 24893961; 160972377; 24862388; 24861806
• PubChem CID: 5758

CALCULATED PROPERTIES

• Acid pKa: 2.0597904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.342759
• LogD (pH = 7.4): -0.68388796
• Log P: 2.838918
• Molar Refractivity: 42.9238 cm^3
• Polarizability: 16.567335 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-142 °C; 139-142 °C(lit.); 141-145°C; 143-145°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DG7000000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (T); 98%
• Grade: PESTANAL®, analytical standard; purum
• Linear Formula: Cl2C6H3CO2H

DETAILS

MP Biomedicals - 05207158

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D57450

Packaging
25 g in poly bottle

Sigma Aldrich - 36706

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH