methyl 2-hydroxy-5-methylbenzoate

• ChemBase ID: 8434
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(ccc(c(c1)C(=O)OC)O)C
• Canonical SMILES: COC(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C9H10O3/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5,10H,1-2H3
• InChIKey: JQYUQKRFSSSGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-methylbenzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-methylbenzoate
• Synonyms: Methyl 2-hydroxy-5-methylbenzoate; Methyl 5-methylsalicylate; Methyl 5-methylsalicylate; 2,5-Cresotic acid methyl ester; Methyl 2-hydroxy-5-methylbenzoate; 5-甲基-2-羟基苯甲酸甲酯; 5-甲基水杨酸甲酯

Database IDs

• CAS Number: 22717-57-3
• EC Number: 245-173-5
• MDL Number: MFCD00016485
• PubChem SID: 24867051; 160971741
• PubChem CID: 89802

CALCULATED PROPERTIES

• Acid pKa: 10.078391
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8365674
• LogD (pH = 7.4): 2.8356757
• Log P: 2.8365788
• Molar Refractivity: 45.1054 cm^3
• Polarizability: 17.130241 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-102°C/6mm; 241-243 °C/767 mmHg(lit.); 241-243°C
• Flash Point: 108 °C; 108°C; 226.4 °F
• Density: 1.15; 1.153; 1.153 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.533(lit.)
• Hydrophobicity(logP): 2.834

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 96%; 98%; 99%
• Linear Formula: CH3C6H3(OH)CO2CH3

DETAILS

Sigma Aldrich - 431877

Packaging
5 g in glass bottle