2,3-dichlorobenzoic acid

• ChemBase ID: 9069
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: c1(c(c(ccc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
• InChIKey: QAOJBHRZQQDFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichlorobenzoic acid
• IUPAC Traditional name: benzoic acid, 2,3-dichloro-
• Synonyms: 2,3-Dichlorobenzoic acid; 2,3-Dichlorobenzoic acid; 2,3-二氯苯甲酸

Database IDs

• CAS Number: 50-45-3
• EC Number: 200-039-5
• MDL Number: MFCD00002413
• Beilstein Number: 1946217
• PubChem SID: 24861141; 24853491; 160972376
• PubChem CID: 5765

CALCULATED PROPERTIES

• Acid pKa: 2.9186184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3027765
• LogD (pH = 7.4): -0.644573
• Log P: 2.838918
• Molar Refractivity: 42.9238 cm^3
• Polarizability: 16.575043 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-170°C; 168-170 °C(lit.); 168-170°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: DG6475000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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: 97%; 98%
• Grade: PESTANAL®, analytical standard
• Linear Formula: Cl2C6H3CO2H

DETAILS

MP Biomedicals - 05215063

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 225339

Packaging
10 g in glass bottle

Sigma Aldrich - 34329

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