5-hydroxy-2-methylbenzoic acid

• ChemBase ID: 52909
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c1(cc(ccc1C)O)C(=O)O
• Canonical SMILES: Oc1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C8H8O3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
• InChIKey: ZIOYQUNKXJQXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-methylbenzoic acid
• IUPAC Traditional name: 5-hydroxy-2-methylbenzoic acid
• Synonyms: 5-Hydroxy-2-methylbenzoic acid; 5-Hydroxy-o-toluic acid; 5-Hydroxy-2-methylbenzoic acid; 5-羟基-2-甲基苯甲酸

Database IDs

• CAS Number: 578-22-3
• MDL Number: MFCD09833184
• PubChem SID: 162057672
• PubChem CID: 235188

CALCULATED PROPERTIES

• Acid pKa: 3.709268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.05081575
• LogD (pH = 7.4): -1.4623761
• Log P: 1.8406848
• Molar Refractivity: 40.3363 cm^3
• Polarizability: 15.052059 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-187 °C; 182-187°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26; 26-36/37/39-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H8O3

DETAILS

Sigma Aldrich - 696366

Packaging
1 g in glass bottle