ethyl 2-hydroxy-5-methylbenzoate

• ChemBase ID: 150278
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: CCOC(=O)c1cc(ccc1O)C
• Canonical SMILES: CCOC(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C10H12O3/c1-3-13-10(12)8-6-7(2)4-5-9(8)11/h4-6,11H,3H2,1-2H3
• InChIKey: ZGYXABNSOOACGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-5-methylbenzoate
• IUPAC Traditional name: ethyl 2-hydroxy-5-methylbenzoate
• Synonyms: Ethyl 2-hydroxy-5-methylbenzoate; Ethyl 5-methylsalicylate; 2-羟基-5-甲基苯甲酸乙酯; 5-甲基水杨酸乙酯

Database IDs

• CAS Number: 34265-58-2
• EC Number: 251-903-3
• MDL Number: MFCD00192161
• PubChem SID: 24866438; 162244439
• PubChem CID: 118629

CALCULATED PROPERTIES

• Acid pKa: 10.075566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1933753
• LogD (pH = 7.4): 3.1924777
• Log P: 3.1933868
• Molar Refractivity: 49.854 cm^3
• Polarizability: 18.965929 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 251 °C(lit.)
• Flash Point: 37 °C; 98.6 °F
• Density: 1.103 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.522(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: CH3C6H3(OH)CO2C2H5

DETAILS

Sigma Aldrich - 422541

Packaging
1, 10 g in glass bottle