2,5-dichlorobenzoic acid

• ChemBase ID: 70062
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: C(=O)(c1c(ccc(c1)Cl)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
• InChIKey: QVTQYSFCFOGITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichlorobenzoic acid
• IUPAC Traditional name: 2,5-dichlorobenzoic acid
• Synonyms: 2,5-Dichlorobenzoic acid; 2,5-Dichlorobenzoic acid; 2,5-二氯苯甲酸

Database IDs

• CAS Number: 50-79-3
• EC Number: 200-065-7
• MDL Number: MFCD00002416
• Beilstein Number: 973353
• PubChem SID: 24861805; 24862386; 24848693; 162035787
• PubChem CID: 5784

CALCULATED PROPERTIES

• Acid pKa: 2.8834932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27142912
• LogD (pH = 7.4): -0.6479757
• Log P: 2.838918
• Molar Refractivity: 42.9238 cm^3
• Polarizability: 16.545218 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154 °C; 151-154 °C(lit.); 151-154°C
• Boiling Point: 300-302°C; 301 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: DG6825000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• 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: ≥97.0% (HPLC); 95+%; 97%; 98%; 98+%
• Grade: PESTANAL®, analytical standard; purum
• Linear Formula: Cl2C6H3CO2H

DETAILS

MP Biomedicals - 05222916

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 144940

Packaging
50, 250 g in poly bottle

Sigma Aldrich - 36705

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