phenyl 2-hydroxybenzoate

• ChemBase ID: 85586
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: O(c1ccccc1)C(=O)c1c(cccc1)O
• Canonical SMILES: O=C(c1ccccc1O)Oc1ccccc1
• InChI: InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H
• InChIKey: ZQBAKBUEJOMQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 2-hydroxybenzoate
• IUPAC Traditional name: salol
• Synonyms: 2-Hydroxybenzoic acid phenyl ester; PHENYL SALICYLATE; Phenyl salicylate; Phenyl salicylate; 2-(Phenoxycarbonyl)phenol; Salol; Phenyl 2-hydroxybenzoate; Phenyl 2-hydroxybenzoate; Salicylic acid phenyl ester; 萨罗; 水杨酸苯酯

Database IDs

• CAS Number: 118-55-8
• EC Number: 204-259-2
• MDL Number: MFCD00002213
• Beilstein Number: 393969
• Merck Index: 147310
• PubChem SID: 24848935; 24888195; 24901954; 162072702
• PubChem CID: 8361
• ATC CODE: G04BX12
• CHEMBL: 1339216
• FEMA ID: 3960
• Wikipedia Title: Phenyl_salicylate
• Flavis Number: 9.689

CALCULATED PROPERTIES

• Acid pKa: 9.668286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9810867
• LogD (pH = 7.4): 3.9787989
• Log P: 3.9811158
• Molar Refractivity: 59.8418 cm^3
• Polarizability: 23.082191 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1 g/6670 mL in water; dioxane: soluble0.1 g/mL, clear, colorless
• Apperance: White solid
• Melting Point: 40-45°C; 41.4°C; 41.5 °C; 41-43 °C; 41-43 °C(lit.); 41-45°C
• Boiling Point: 172-173 °C/12 mmHg(lit.); 172-173°C; 172-174°C/12mm; 172-174°C/12mm; 173 °C (at 12 mmHg)
• Flash Point: 113 °C; 113°C; 160°C(320°F); 235.4 °F
• Density: 1.25; 1.25 g/cm^3
• Organoleptic: balsam; fruity

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant/Light Sensitive/Store under Argon
• RTECS: VO6125000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60; R
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (GC); ≥99%; 99%
• Grade: purum; ReagentPlus®
• Linear Formula: 2-(HO)C6H4CO2C6H5

DETAILS

MP Biomedicals - 02156204

(2-Hydroxybenzoic acid phenyl ester)

Sigma Aldrich - W507210

Features and Benefits
Mild and sweet, fruity balsamic odor

Sigma Aldrich - W396001

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 149187

Packaging
50, 250 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC