2-chloro-5-methylbenzoic acid

• ChemBase ID: 7619
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(c1c(ccc(c1)C)Cl)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C8H7ClO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: LEBWXJZAWTVKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methylbenzoic acid
• IUPAC Traditional name: 2-chloro-5-methylbenzoic acid
• Synonyms: 6-Chloro-m-toluic acid; 2-Chloro-5-methylbenzoic acid; 2-Chloro-5-methylbenzoic acid; 3-Carboxy-4-chlorotoluene; 2-氯-5-甲基苯甲酸

Database IDs

• CAS Number: 6342-60-5
• MDL Number: MFCD00045798
• PubChem SID: 160970926
• PubChem CID: 240430

CALCULATED PROPERTIES

• Acid pKa: 3.0658727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34611237
• LogD (pH = 7.4): -0.71793544
• Log P: 2.7482948
• Molar Refractivity: 43.1602 cm^3
• Polarizability: 16.34272 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05215828

MP Biomedicals Rare Chemical collection