2-hydroxy-5-methylbenzoic acid

• ChemBase ID: 85734
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: O=C(c1cc(ccc1O)C)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
• InChIKey: DLGBEGBHXSAQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methylbenzoic acid
• IUPAC Traditional name: 5-methylsalicylic acid
• Synonyms: 2,5-Cresotic acid (8CI); 5-Methyl-2-hydroxybenzoic Acid; 6-Hydroxy-3-methylbenzoic Acid; 6-Hydroxy-m-toluic Acid; NSC 38518; p-Cresotinic Acid; p-Homosalicylic Acid; α-Cresotinic Acid; 5-Methyl Salicylic Acid; 5-Methylsalicylic acid; p-Cresotic acid; 2-Hydroxy-5-methylbenzoic acid; 2-Hydroxy-5-methylbenzoic acid; 5-Methylsalicylic acid; 2-羟基-5-甲基苯甲酸; 对甲基水杨酸; 5-甲基水杨酸

Database IDs

• CAS Number: 89-56-5
• EC Number: 201-918-6
• MDL Number: MFCD00002461
• Beilstein Number: 1909076
• PubChem SID: 24848766; 24882053; 162072850
• PubChem CID: 6973

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.0043751
• Log P: 2.4906847
• Molar Refractivity: 40.3363 cm^3
• Polarizability: 15.053095 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 2.7868567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16160381

PROPERTIES

Physical Property

• Melting Point: 150-154 °C; 150-154 °C(lit.); 150-154°C; 151-154°C

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: GP3920200
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 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: ≥97.0% (T); 98%
• Grade: purum
• Linear Formula: CH3C6H3(OH)CO2H

DETAILS

Sigma Aldrich - 146161

Packaging
10, 50 g in glass bottle

Toronto Research Chemicals - M326220

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