3,5-dichlorobenzoic acid

• ChemBase ID: 9076
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: c1(cc(cc(c1)C(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
• InChIKey: CXKCZFDUOYMOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichlorobenzoic acid
• IUPAC Traditional name: 3,5-dichlorobenzoic acid
• Synonyms: 3,5-Dichlorobenzoic acid; 3,5-Dichlorobenzoic acid; 3,5-二氯苯甲酸

Database IDs

• CAS Number: 51-36-5
• EC Number: 200-092-4
• MDL Number: MFCD00002494
• Beilstein Number: 2044776
• PubChem SID: 24893962; 24899125; 160972383; 24861653
• PubChem CID: 5811

CALCULATED PROPERTIES

• Acid pKa: 3.718445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0579318
• LogD (pH = 7.4): -0.45902982
• Log P: 2.838918
• Molar Refractivity: 42.9238 cm^3
• Polarizability: 16.533497 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-187 °C; 184-187 °C(lit.); 184-187°C; 185-187°C; 186-187°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DG7350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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: ≥98.0% (T); 97%; 98%; 99%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: Cl2C6H3CO2H

DETAILS

MP Biomedicals - 05208137

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D57507

Packaging
25 g in poly bottle
5 g in glass bottle