2,4-dichlorobenzoic acid

• ChemBase ID: 69703
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: C(=O)(c1c(cc(cc1)Cl)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
• InChIKey: ATCRIUVQKHMXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorobenzoic acid
• IUPAC Traditional name: 2,4-dichlorobenzoic acid
• Synonyms: 2,4-Dichlorobenzoic acid; 2,4-Dichlorobenzoic acid; 2,4-Dichlorobenzoesyre; 2,4-二氯苯甲酸

Database IDs

• CAS Number: 50-84-0
• EC Number: 200-067-8
• MDL Number: MFCD00002414
• Beilstein Number: 1868192
• PubChem SID: 24862759; 24848423; 162035428; 24861804
• PubChem CID: 5787

CALCULATED PROPERTIES

• Acid pKa: 3.0691166
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43972737
• LogD (pH = 7.4): -0.62687117
• Log P: 2.838918
• Molar Refractivity: 42.9238 cm^3
• Polarizability: 16.55411 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159°C; 157-160 °C(lit.); 159-164°C; 160-163 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: DG6650000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; R:22-43-51/53
• Safety Statements: 26-36; 26-36/37; S:36/37/39-46; S:46-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; ≥96.0% (T); 95+%; 98%
• Grade: PESTANAL®, analytical standard; purum
• Ignition Residue: ≤0.05%
• Linear Formula: Cl2C6H3CO2H

DETAILS

MP Biomedicals - 02150861

Purity: ≥99%
White to slightly yellowish powder, used as intermediate for synthesis of pharmaceuticals, particularly diuretics with the sulfamoyl group.

MP Biomedicals - 05210961

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 139572

Packaging
5, 100, 250 g in glass bottle

Sigma Aldrich - 36749

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