4-chloro-3-methylbenzoic acid

• ChemBase ID: 7376
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: c1c(c(cc(c1)C(=O)O)C)Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C8H7ClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: MRUKIIWRMSYKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7697-29-2
• EC Number: 000-000-0
• MDL Number: MFCD00045853
• Beilstein Number: 1936535
• PubChem SID: 160970683
• PubChem CID: 282989

CALCULATED PROPERTIES

• Acid pKa: 4.071815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3076278
• LogD (pH = 7.4): -0.36814716
• Log P: 2.7482948
• Molar Refractivity: 43.1602 cm^3
• Polarizability: 16.330606 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-216°C; 212-216°C; 216-218°C
• Hydrophobicity(logP): 3.195

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: 95%; 97%; 98%