2-phenylethyl 2-hydroxybenzoate

• ChemBase ID: 21912
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1(C(=O)OCCc2ccccc2)c(O)cccc1
• Canonical SMILES: O=C(c1ccccc1O)OCCc1ccccc1
• InChI: InChI=1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2
• InChIKey: YNMSDIQQNIRGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl 2-hydroxybenzoate
• IUPAC Traditional name: 2-phenylethyl 2-hydroxybenzoate
• Synonyms: Benzyl carbinyl salicylate; Phenethyl salicylate; Phenethyl salicylate; β-PHENYLETHYL SALICYLATE; 水杨酸苯乙酯

Database IDs

• CAS Number: 87-22-9
• EC Number: 201-732-5
• MDL Number: MFCD00020036
• PubChem SID: 160985219; 24901360
• PubChem CID: 62332
• FEMA ID: 2868
• Council of Europe Number: 437
• Flavis Number: 9.753

CALCULATED PROPERTIES

• Acid pKa: 9.719385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3362656
• LogD (pH = 7.4): 4.3342314
• Log P: 4.336292
• Molar Refractivity: 69.4318 cm^3
• Polarizability: 26.787577 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41 °C(lit.)
• Boiling Point: 370 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.154 g/mL at 25 °C(lit.)
• Organoleptic: balsam; carnation; hyacinth; rose

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: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Grade: Kosher
• Linear Formula: 2-(HO)C6H4CO2CH2CH2C6H5

DETAILS

MP Biomedicals - 05217427

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W286818

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