benzyl 2-hydroxybenzoate

• ChemBase ID: 110081
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: Oc1ccccc1C(=O)OCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1O)OCc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2
• InChIKey: ZCTQGTTXIYCGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-hydroxybenzoate
• IUPAC Traditional name: benzyl salicylate
• Synonyms: Salicylic acid benzyl ester; Benzyl 2-hydroxybenzoate; BENZYL SALICYLATE; Benzyl 2-hydroxybenzoate; Benzyl salicylate; 2-羟基苯甲酸苄酯; 水杨酸苄酯

Database IDs

• CAS Number: 118-58-1
• EC Number: 204-262-9
• MDL Number: MFCD00020034
• Beilstein Number: 2115365
• Merck Index: 141144
• PubChem SID: 162095797; 24900671; 24847092; 24888191
• PubChem CID: 8363
• CHEMBL: 460124
• Chemspider ID: 8060
• FEMA ID: 2151
• Wikipedia Title: Benzyl_salicylate
• Council of Europe Number: 436
• Flavis Number: 9.752

CALCULATED PROPERTIES

• Acid pKa: 9.715459
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0476046
• LogD (pH = 7.4): 4.0455513
• Log P: 4.047631
• Molar Refractivity: 64.6768 cm^3
• Polarizability: 24.941286 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: 18-20°C
• Boiling Point: 168-170 °C/5 mmHg(lit.); 190°C/14mm
• Flash Point: 137°C(278°F); 180 °C; 356 °F
• Density: 1.17 g/cm^3; 1.170; 1.176 g/mL at 25 °C(lit.)
• Refractive Index: 1.5804; n20/D 1.581; n20/D 1.581(lit.)
• Transition Temperature: solidification point 24 °C(lit.)
• Organoleptic: floral; sweet

Safety Information

• RTECS: VO1750000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2; 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-36
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99.0% (GC); 95+%; 98%; 99%
• Grade: Kosher; purum
• Acid Value: ≤5
• Linear Formula: 2-(HO)C6H4CO2CH2C6H5

DETAILS

MP Biomedicals - 05213677

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 112380

Packaging
1 kg in glass bottle
250 g in glass bottle

Sigma Aldrich - W215104

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