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| CAS No.: | 91085-56-2 | ||||||
|---|---|---|---|---|---|---|---|
| Name: | ETHYL 3,5-DICHLOROBENZOATE | ||||||
| Molecular Structure: | |||||||
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| Formula: | C9H8Cl2O2 | ||||||
| Molecular Weight: | 219.067 | ||||||
| Synonyms: | Ethyl3,5-dichlorobenzoate;benzoic acid, 3,5-dichloro-, ethyl ester;Ethyl 3,5-Dichloro Benzoate; | ||||||
| Density: | 1.305g/cm3 | ||||||
| Melting Point: | 34-36 °C | ||||||
| Boiling Point: | 289°Cat760mmHg | ||||||
| Flash Point: | 121.2°C | ||||||
| Hazard Symbols: |
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| Safety: |
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| PSA: | 26.30000 | ||||||
| LogP: | 3.17010 | ||||||
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Specification
The Ethyl 3,5-dichlorobenzoate, with the cas registry number 91085-56-2, is also called Ethyl 3,5-Dichloro Benzoate. It belongs to the following product categories: Acids & Esters; Chlorine Compounds.When you are using this chemical, please be cautious about it as the following: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Avoid contact with skin and eyes. The molecular formula of the chemical is C9H8Cl2O2.
The characteristics of this chemical are as followings: (1)ACD/LogP: 4.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.05; (4)ACD/LogD (pH 7.4): 4.05; (5)ACD/BCF (pH 5.5): 704.49; (6)ACD/BCF (pH 7.4): 704.49; (7)ACD/KOC (pH 5.5): 3802.87; (8)ACD/KOC (pH 7.4): 3802.87; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 52.44 cm3; (15)Molar Volume: 167.7 cm3; (16)Polarizability: 20.79×10-24cm3; (17)Surface Tension: 40.6 dyne/cm; (18)Density: 1.305 g/cm3; (19)Flash Point: 121.2 °C; (20)Enthalpy of Vaporization: 52.83 kJ/mol; (21)Boiling Point: 289 °C at 760 mmHg; (22)Vapour Pressure: 0.00226 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1cc(C(=O)OCC)cc(Cl)c1
(2)InChI: InChI=1/C9H8Cl2O2/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2H2,1H3
(3)InChIKey: JRLNLVFPSMDPLU-UHFFFAOYAO