2-hydroxyethyl 2-hydroxybenzoate

• ChemBase ID: 109855
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: OCCOC(=O)c1ccccc1O
• Canonical SMILES: OCCOC(=O)c1ccccc1O
• InChI: InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2
• InChIKey: LVYLCBNXHHHPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethyl 2-hydroxybenzoate
• IUPAC Traditional name: glycol salicylate
• Synonyms: ETHYLENE GLYCOL MONOSALICYLATE; Ethylene glycol monosalicylate; Ethylene glycol monosalicylate; Salicylic acid ethylene glycol ester; 2-Hydroxyethyl salicylate; 2-Hydroxyethyl 2-hydroxybenzoate; 乙二醇单水杨酸酯; 乙二醇单水杨酸酯; 水杨酸乙二酯; 乙二醇水杨酸酯

Database IDs

• CAS Number: 87-28-5
• EC Number: 201-737-2
• MDL Number: MFCD00002862
• Beilstein Number: 2255685
• PubChem SID: 24845606; 162095216; 24850394
• PubChem CID: 6880

CALCULATED PROPERTIES

• Acid pKa: 9.7178135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6330293
• LogD (pH = 7.4): 1.6309874
• Log P: 1.6330554
• Molar Refractivity: 46.3565 cm^3
• Polarizability: 17.863585 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 166 °C/13 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.244 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.548(lit.); n20/D 1.549

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%
• Linear Formula: HOC6H4COOCH2CH2OH

DETAILS

MP Biomedicals - 05212806

MP Biomedicals Rare Chemical collection