4-chlorobenzoic acid

• ChemBase ID: 3380
• Molecular Formular: C7H5ClO2
• Molecular Mass: 156.5664
• Monoisotopic Mass: 155.99780708
• SMILES: OC(=O)c1ccc(Cl)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
• InChIKey: XRHGYUZYPHTUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzoic acid
• IUPAC Traditional name: 4-chlorobenzoic acid
• Synonyms: 4-Chlorobenzoic acid; 4-Chlorobenzoic Acid; p-Chlorobenzoic Acid; 4-CBA; Mycosid; NSC 143358; NSC 32738; NSC 8444; p-Carboxychlorobenzene; p-Chlorbenzoic Acid; 4-氯苯甲酸

Database IDs

• CAS Number: 74-11-3
• EC Number: 200-805-9
• MDL Number: MFCD00002531
• Beilstein Number: 907196
• Merck Index: 142125
• PubChem SID: 24873395; 24848211; 24854108; 160966821; 46508956
• PubChem CID: 6318

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0682473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79079455
• LogD (pH = 7.4): -0.8837535
• Log P: 2.2348733
• Molar Refractivity: 38.119 cm^3
• Polarizability: 14.578023 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.22
• LOG S: -2.15
• Solubility (Water): 1.10e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 238-241 °C; 238-241 °C(lit.); 238-241°C; 239-243°C
• Boiling Point: 275°C; 275°C
• Flash Point: >110°C; 238 °C; 238°C(460°F); 460.4 °F
• Density: 1.54; 1.540
• Vapor Pressure: 1.85 x 10-03 mm Hg at 25 °C (estimated).

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: DG4976010
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; R:22-36/37/38
• Safety Statements: 26-36; 26-36/37; S:25-26-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 95+%; 98%; 98+%; 99%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: ClC6H4CO2H

DETAILS

MP Biomedicals - 02150602

Purity: 98%

DrugBank - DB03728

Drug information: experimental

Sigma Aldrich - 135585

Packaging
50, 250 g in poly bottle

Toronto Research Chemicals - C364650

A benzoic acid analogue that showed antifungal activity against strains of Aspergillus flavus, Aspergillus fumigatus and Aspergillus terreus, causative agents of human aspergillosis, in in vitro bioassays. It is used as a preservative.

REFERENCES

• Rep, M., et al.: J. Biol. Chem., 275, 8290 (2000)
• Jaeger, T., et al.: Biofactors, 27, 109 (2000)
• Kim, J., et al.: Fungal Biology, 114, 817 (2000)