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| CAS No.: | 607-85-2 |
|---|---|
| Name: | Isopropyl salicylate |
| Molecular Structure: | |
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| Formula: | C10H12O3 |
| Molecular Weight: | 180.203 |
| Synonyms: | Salicylicacid, isopropyl ester (6CI,7CI,8CI);2-Hydroxybenzoic acid isopropyl ester;Isopropyl o-hydroxybenzoate;Isopropyl salicylate; |
| EINECS: | 210-143-2 |
| Density: | 1.132 g/cm3 |
| Boiling Point: | 241 °C at 760 mmHg |
| Flash Point: | 96.5 °C |
| Appearance: | clear colourless to very slightly yellow liquid |
| Hazard Symbols: | N |
| Risk Codes: | 51/53 |
| Safety: | 24/25 |
| PSA: | 46.53000 |
| LogP: | 1.95740 |
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Specification
The CAS registry number of Benzoic acid,2-hydroxy-,1-methylethyl ester is 607-85-2. Its EINECS registry number is 210-143-2. The IUPAC name is propan-2-yl 2-hydroxybenzoate. In addition, the molecular formula is C10H12O3 and the molecular weight is 180.20. It is also called isopropyl salicylate. What's more, it is a kind of clear colourless to very slightly yellow liquid and belongs to the class of Aromatic Esters. What's more, it should be stored in sealed container, and placed in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.11; (4)ACD/LogD (pH 7.4): 3.07; (5)ACD/BCF (pH 5.5): 136.57; (6)ACD/BCF (pH 7.4): 123.45; (7)ACD/KOC (pH 5.5): 1174.68; (8)ACD/KOC (pH 7.4): 1061.83; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 49.13 cm3; (15)Molar Volume: 159.1 cm3; (16)Polarizability: 19.47×10-24cm3; (17)Surface Tension: 41.5 dyne/cm; (18)Density: 1.132 g/cm3; (19)Flash Point: 96.5 °C; (20)Enthalpy of Vaporization: 49.73 kJ/mol; (21)Boiling Point: 241 °C at 760 mmHg; (22)Vapour Pressure: 0.0237 mmHg at 25°C.
Preparation of Benzoic acid,2-hydroxy-,1-methylethyl ester: it can be prepared by propan-2-ol and salicylic acid ethyl ester. This reaction will need reagent Bu2SnO and solvent methanol. The reaction time is 5 hours by heating. The yield is about 91%.
When you are using this chemical, please be cautious about it as the following:
During using it, you should avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)C)c1ccccc1O
(2)InChI: InChI=1/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3
(3)InChIKey: YEULQIJMIOWCHB-UHFFFAOYAR