4-chloro-2-methylbenzoic acid

• ChemBase ID: 7217
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)O
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)O
• InChI: InChI=1S/C8H7ClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: XXFKOBGFMUIWDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methylbenzoic acid
• IUPAC Traditional name: 4-chloro-2-methylbenzoic acid
• Synonyms: 4-Chloro-2-methylbenzoic acid; 4-Chloro-2-methylbenzoic acid; 4-氯-2-甲基苯甲酸

Database IDs

• CAS Number: 7499-07-2
• MDL Number: MFCD00045852
• PubChem SID: 24882595; 160970524
• PubChem CID: 348269

CALCULATED PROPERTIES

• Acid pKa: 3.9507592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1914841
• LogD (pH = 7.4): -0.4383338
• Log P: 2.7482948
• Molar Refractivity: 43.1602 cm^3
• Polarizability: 16.332108 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 171°C; 167-171 °C(lit.); 170-174°C; 170-174°C; 172°C; 180-182°C
• Hydrophobicity(logP): 2.895

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%; 98%
• Linear Formula: ClC6H3(CH3)CO2H

DETAILS

MP Biomedicals - 05206195

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 634034

Packaging
1, 5 g in glass bottle