2-chlorobenzoic acid

• ChemBase ID: 89555
• Molecular Formular: C7H5ClO2
• Molecular Mass: 156.5664
• Monoisotopic Mass: 155.99780708
• SMILES: O=C(c1c(cccc1)Cl)O
• Canonical SMILES: OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
• InChIKey: IKCLCGXPQILATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzoic acid
• IUPAC Traditional name: chlorobenzoate; 2-chlorobenzoic acid
• Synonyms: NSC 15042; NSC 32737; oO-CHLOROBENZOIC ACID; o-Chlorobenzoic acid; 2-CBA; o-Chlorobenzoic acid; Kyselina o-chlorbenzoova; 2-Chlorobenzoic acid; 2-Chlorobenzoic acid; 2-氯苯甲酸

Database IDs

• CAS Number: 118-91-2
• EC Number: 204-285-4
• MDL Number: MFCD00002412
• Beilstein Number: 907340
• Merck Index: 142124
• PubChem SID: 24848210; 24873394; 162076432
• PubChem CID: 8374
• CHEBI ID: 30793
• CHEMBL: 115243
• Chemspider ID: 8071
• KEGG ID: C02357
• Wikipedia Title: 2-Chlorobenzoic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.068039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1653113
• LogD (pH = 7.4): -1.2310627
• Log P: 2.2348733
• Molar Refractivity: 38.119 cm^3
• Polarizability: 14.592231 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: light brown solid; White Solid
• Melting Point: 137-139°C; 138-140 °C(lit.); 138-142°C; 138-143°C; 141-144°C; 142°C
• Boiling Point: 284-286°C; 285°C
• Flash Point: 173 °C; 173°C; 173°C(343°F); 343.4 °F
• Density: 1.54 g/ml; 1.544
• Vapor Pressure: 6.6 x 10-4 mm Hg at 25 °C (extrapolated)

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: DG4976000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36; 36/37; R:36
• Safety Statements: 26; S:26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319; H319-H335
• GHS Precautionary statements: P305 + P351 + P338; P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%; 99%
• Grade: analytical standard
• Packaging: ampule of 1000 mg
• Linear Formula: ClC6H4CO2H

DETAILS

MP Biomedicals - 02150600

Crystalline
Purity: 98%

MP Biomedicals - 05209826

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 135577

Packaging
100 g in poly bottle
5 g in glass bottle
2 kg in poly drum
500 g in glass bottle

Toronto Research Chemicals - C364640

The toxicity of halogenated benzoic acids was found to be directly related to the compound's hydrophobicity. Toxicity and quantitative structure-activity relationships of benzoic acids to Pseudokirchneriella subcapitata.

REFERENCES

• Moore, D., et al.: Environ. Toxicol. Chem., 16, 794 (1997)
• Zhao, Y., et al.: Sci. Total Environ., 216, 205 (1997)
• Fiorentino, A., et al.: J. Agric.Food Chem., 51, 1005 (1997)
• The Ullmann-Goldberg reaction with anilines to give diarylamines can be carried out with Cu powder in water: Synth. Commun., 23, 1447 (1993). The reaction in DMF has been shown to be greatly accelerated by ultrasonic irradiation: Synth. Commun., 19, 2077 (1989). Ullmann-Goldberg reaction with phenols to give diaryl ethers gives improved results with pyridine as a co-catalyst: Synth. Commun., 25, 1077 (1995).