2-hydroxy-4-methylbenzoic acid

• ChemBase ID: 70592
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C(=O)(c1c(cc(cc1)C)O)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
• InChIKey: NJESAXZANHETJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methylbenzoic acid
• IUPAC Traditional name: 4-methylsalicylic acid; cresotic acid
• Synonyms: 2-Hydroxy-4-methylbenzoic acid; m-Cresotic acid; 4-Methylsalicylic acid; 2-Hydroxy-4-methylbenzoic acid; 2,4-Cresotic Acid; 2-Hydroxy-p-toluic Acid; 4-Methyl-2-hydroxybenzenecarboxylic Acid; 4-Methyl-2-hydroxybenzoic Acid; NSC 16634; m-Cresotinic Acid; m-Homosalicylic Acid; p-Methylsalicylic Acid; γ-Cresotic Acid; 4-Methyl Salicylic Acid; 2-羟基-4-甲基苯甲酸; 间甲基水杨酸; 4-甲基水杨酸

Database IDs

• CAS Number: 50-85-1
• EC Number: 200-068-3
• MDL Number: MFCD00002454
• Beilstein Number: 2208140
• Merck Index: 142580
• PubChem SID: 162036307; 24854681
• PubChem CID: 5788

CALCULATED PROPERTIES

• Acid pKa: 2.9894197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.01847557
• LogD (pH = 7.4): -0.9851488
• Log P: 2.4906847
• Molar Refractivity: 40.3363 cm^3
• Polarizability: 15.05375 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-177 °C(lit.); 176-180°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: GP3920100
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: CH3C6H3(OH)CO2H

DETAILS

Sigma Aldrich - 244503

Packaging
25, 100 g in poly bottle

Toronto Research Chemicals - M326215

Toxicity is similar to salicylic acid. Used in manufacturing of dyes.