ethyl 2-hydroxybenzoate

• ChemBase ID: 107578
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: CCOC(=O)c1ccccc1O
• Canonical SMILES: CCOC(=O)c1ccccc1O
• InChI: InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3
• InChIKey: GYCKQBWUSACYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxybenzoate
• IUPAC Traditional name: ethyl salicylate
• Synonyms: Salicylic acid ethyl ester; ETHYL SALICYLATE; Ethyl 2-hydroxybenzoate; Ethyl salicylate; Ethyl 2-hydroxybenzoate; 水杨酸乙酯; 2-羟基苯甲酸乙酯

Database IDs

• CAS Number: 118-61-6
• EC Number: 204-265-5
• MDL Number: MFCD00002215
• Beilstein Number: 907659
• Merck Index: 143850
• PubChem SID: 24901105; 162093736; 24888187; 24847083
• PubChem CID: 8365
• Chemspider ID: 21105897
• FEMA ID: 2458
• Unique Ingredient Identifier: 555U6TZ2MV
• Wikipedia Title: Ethyl_salicylate
• Council of Europe Number: 432
• Flavis Number: 9.748

CALCULATED PROPERTIES

• Acid pKa: 9.719867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6799395
• LogD (pH = 7.4): 2.6779072
• Log P: 2.6799655
• Molar Refractivity: 44.8128 cm^3
• Polarizability: 17.205671 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1 °C(lit.); 1 °C; 1°C
• Boiling Point: 231–234 °C; 232°C; 234 °C(lit.)
• Flash Point: 107 °C; 107°C(224°F); 224.6 °F
• Density: 1.130; 1.131 g/cm^3; 1.131 g/mL at 25 °C(lit.)
• Refractive Index: 1.5220; n20/D 1.522(lit.); n20/D 1.523
• Vapor Pressure: 0.05 mmHg ( 25 °C)
• Organoleptic: fruity; minty; floral; sweet

Safety Information

• RTECS: VO3000000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38; 22-36/38; R:22
• Safety Statements: 26-36; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥99.0% (GC); 95+%; 99%
• Grade: Halal; Kosher; NI; purum
• Linear Formula: 2-(HO)C6H4CO2C2H5

DETAILS

MP Biomedicals - 05204229

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W245801

Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - 112291

Packaging
100, 250 g in glass bottle