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| CAS No.: | 607-90-9 |
|---|---|
| Name: | SALICYLIC ACID N-PROPYL ESTER |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C10H12O3 |
| Molecular Weight: | 180.203 |
| Synonyms: | Salicylicacid, propyl ester (6CI,7CI,8CI);NSC 8221;Propyl o-hydroxybenzoate;Propylsalicylate;n-Propyl salicylate; |
| EINECS: | 210-145-3 |
| Density: | 1.134 g/cm3 |
| Melting Point: | 97°C |
| Boiling Point: | 239 °C at 760 mmHg |
| Flash Point: | 100.5 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 46.53000 |
| LogP: | 1.95900 |
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Specification
The Benzoic acid,2-hydroxy-, propyl ester, with CAS registry number 607-90-9, belongs to the following product categories: Aromatic Esters. It has the systematic name of propyl 2-hydroxybenzoate. And the chemical formula of this chemical is C10H12O3. This chemical can be used as solvent. What's more, its EINECS is 210-145-3.
Physical properties of Benzoic acid,2-hydroxy-, propyl ester: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.3; (4)ACD/LogD (pH 7.4): 3.23; (5)ACD/BCF (pH 5.5): 188.27; (6)ACD/BCF (pH 7.4): 160.66; (7)ACD/KOC (pH 5.5): 1477.84; (8)ACD/KOC (pH 7.4): 1261.08; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 49.17 cm3; (15)Molar Volume: 158.7 cm3; (16)Polarizability: 19.49×10-24cm3; (17)Surface Tension: 43 dyne/cm; (18)Density: 1.134 g/cm3; (19)Flash Point: 100.5 °C; (20)Enthalpy of Vaporization: 49.52 kJ/mol; (21)Boiling Point: 239 °C at 760 mmHg; (22)Vapour Pressure: 0.0266 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-hydroxy-benzoic acid methyl ester and propan-1-ol. This reaction will need reagent (CH3)3SiCl. The reaction time is 6 hour(s) with reaction temperature of 25 ℃. The yield is about 86%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCC)c1ccccc1O
(2)InChI: InChI=1/C10H12O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h3-6,11H,2,7H2,1H3
(3)InChIKey: LZFIOSVZIQOVFW-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C10H12O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h3-6,11H,2,7H2,1H3
(5)Std. InChIKey: LZFIOSVZIQOVFW-UHFFFAOYSA-N