3-chloro-4-methylbenzoic acid

• ChemBase ID: 7522
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(c1cc(c(cc1)C)Cl)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C8H7ClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: SDKUOEOJAXGCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methylbenzoic acid
• IUPAC Traditional name: p-toluic acid, 3-chloro-
• Synonyms: 3-Chloro-4-methylbenzoic acid; 3-Chloro-p-toluic acid; 3-Chloro-4-methylbenzoic acid; 3-氯-4-甲基苯甲酸

Database IDs

• CAS Number: 5162-82-3
• MDL Number: MFCD00045841
• PubChem SID: 160970829
• PubChem CID: 78840

CALCULATED PROPERTIES

• Acid pKa: 4.108547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3427064
• LogD (pH = 7.4): -0.34525195
• Log P: 2.7482948
• Molar Refractivity: 43.1602 cm^3
• Polarizability: 16.326809 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-200°C; 203-204°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%

DETAILS

MP Biomedicals - 05202649

MP Biomedicals Rare Chemical collection