3,4-dichlorobenzoic acid

• ChemBase ID: 69756
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: C(=O)(c1cc(c(cc1)Cl)Cl)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
• InChIKey: VPHHJAOJUJHJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichlorobenzoic acid
• IUPAC Traditional name: 3,4-dichlorobenzoic acid
• Synonyms: 3,4-Dichlorobenzoic acid; 3,4-Dichlorobenzoic acid; 3,4-二氯苯甲酸

Database IDs

• CAS Number: 51-44-5
• EC Number: 200-099-2
• MDL Number: MFCD00002492
• Beilstein Number: 2044777
• PubChem SID: 24862562; 24848692; 162035481
• PubChem CID: 5817

CALCULATED PROPERTIES

• Acid pKa: 3.926284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2585468
• LogD (pH = 7.4): -0.36089557
• Log P: 2.838918
• Molar Refractivity: 42.9238 cm^3
• Polarizability: 16.561697 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206 °C(lit.); 205-208°C; 207-209°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DG7175000
• 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: 95%; 95+%; 98%; 99%
• Grade: PESTANAL®, analytical standard
• Linear Formula: Cl2C6H3CO2H

DETAILS

MP Biomedicals - 05203120

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 144932

Packaging
25 g in poly bottle

Sigma Aldrich - 36571

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