-
Name
ETHYL 1-BENZOFURAN-3-YLACETATE
- EINECS
- CAS No. 82156-58-9
- Article Data23
- CAS DataBase
- Density 1.163 g/cm3
- Solubility
- Melting Point
- Formula C12H12O3
- Boiling Point 289.778 °C at 760 mmHg
- Molecular Weight 204.2219
- Flash Point 129.054 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Benzofuran-3-ylaceticacid ethyl ester;Ethyl 2-(benzo[b]furan-3-yl)acetate;Ethylbenzofuran-3-acetate;ethyl 2-(benzofuran-3-yl)acetate;Ethyl 1-benzofuran-3-ylacetate;3-benzofuranacetic acid, ethyl ester;
- PSA 39.44000
- LogP 2.53840
3-Benzofuranaceticacid, ethyl ester Specification
The 3-Benzofuranaceticacid, ethyl ester, with the CAS registry number 82156-58-9, has the systematic name of ethyl 2-(benzofuran-3-yl)acetate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C12H12O3.
The characteristics of 3-Benzofuranaceticacid, ethyl ester are as followings: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.561; (4)ACD/LogD (pH 7.4): 2.561; (5)ACD/BCF (pH 5.5): 52.081; (6)ACD/BCF (pH 7.4): 52.081; (7)ACD/KOC (pH 5.5): 589.407; (8)ACD/KOC (pH 7.4): 589.407; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 39.44 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 56.985 cm3; (15)Molar Volume: 175.657 cm3; (16)Polarizability: 22.591×10-24cm3; (17)Surface Tension: 41.554 dyne/cm; (18)Density: 1.163 g/cm3; (19)Flash Point: 129.054 °C; (20)Enthalpy of Vaporization: 52.91 kJ/mol; (21)Boiling Point: 289.778 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCOC(=O)Cc1coc2c1cccc2
(2)InChI: InChI=1/C12H12O3/c1-2-14-12(13)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8H,2,7H2,1H3
(3)InChIKey: LSGDCGDXQLDKGO-UHFFFAOYAT
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