2-hydroxy-3-methylbenzoic acid

• ChemBase ID: 70118
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C(=O)(c1c(O)c(ccc1)C)O
• Canonical SMILES: OC(=O)c1cccc(c1O)C
• InChI: InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)
• InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methylbenzoic acid
• IUPAC Traditional name: cresotic acid
• Synonyms: 2-Hydroxy-3-methylbenzoic acid; o-Cresotic acid; 2,3-Cresotic Acid; β-Cresotinic Acid; o-Cresotinic Acid; o-Homosalicylic Acid; Hydroxytoluic Acid; NSC 17561; NSC 1772; NSC 50796; 3-Methyl Salicylic Acid; 3-Methylsalicylic acid; 3-Methylsalicylic acid; 2-羟基-3-甲基苯甲酸; 邻甲基水杨酸; 3-甲基水杨酸

Database IDs

• CAS Number: 83-40-9
• EC Number: 201-473-8
• MDL Number: MFCD00002448
• Beilstein Number: 2086811
• Merck Index: 142581
• PubChem SID: 24882049; 24850191; 162035843
• PubChem CID: 6738

CALCULATED PROPERTIES

• Acid pKa: 2.7957377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15390565
• LogD (pH = 7.4): -1.0036922
• Log P: 2.4906847
• Molar Refractivity: 40.3363 cm^3
• Polarizability: 15.05449 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Alcohol; Chloroform; Ether; Water (hot)
• Apperance: White To Off-White Solid
• Melting Point: 163-165 °C; 163-165 °C(lit.); 163-167°C; 165-166°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• RTECS: GP3920000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39; 26-36/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H335-H318; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280-P305+P351+P338-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95+%; 97%; 98%; 99%
• Grade: technical
• Linear Formula: CH3C6H3(OH)CO2H

DETAILS

Sigma Aldrich - 167037

Packaging
100 g in poly bottle

Toronto Research Chemicals - M326080

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