3-hydroxy-2-methylbenzoic acid

• ChemBase ID: 52456
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C(=O)(c1c(c(ccc1)O)C)O
• Canonical SMILES: OC(=O)c1cccc(c1C)O
• InChI: InChI=1S/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)
• InChIKey: RIERSGULWXEJKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-methylbenzoic acid
• IUPAC Traditional name: 3-hydroxy-2-methylbenzoic acid
• Synonyms: 3-Carboxy-2-methylphenol; 2-Carboxy-6-hydroxytoluene; 3-Hydroxy-o-toluic acid; 3-Hydroxy-2-methylbenzoic acid; 3,2-Cresotic Acid; 2-Methyl-3-hydroxybenzoic Acid; NSC 73133; 3-Hydroxy-2-methylbenzoic acid; 3-羟基-2-甲基苯甲酸

Database IDs

• CAS Number: 603-80-5
• MDL Number: MFCD00671541
• Beilstein Number: 2613791
• PubChem SID: 162057219
• PubChem CID: 252023

CALCULATED PROPERTIES

• Acid pKa: 3.7545834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09459934
• LogD (pH = 7.4): -1.4432664
• Log P: 1.8406848
• Molar Refractivity: 40.3363 cm^3
• Polarizability: 15.053406 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: Light Yellow Crystalline Solid
• Melting Point: 142-144°C; 142-146°C
• Hydrophobicity(logP): 1.706

Safety Information

• Storage Warning: Harmful/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: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%