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| CAS No.: | 175136-82-0 |
|---|---|
| Name: | 2-CHLORO-6-FLUOROBENZYLIDENEACETONE |
| Molecular Structure: | |
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| Formula: | C10H8ClFO |
| Molecular Weight: | 198.62 |
| Synonyms: | (3E)-4-(2-chloro-6-fluorophenyl)but-3-en-2-one;But-3-en-2-one, 4-(2-chloro-6-fluorophenyl)-; |
| EINECS: | -0 |
| Density: | 1.239 g/cm3 |
| Boiling Point: | 291.5 °C at 760 mmHg |
| Flash Point: | 130.1 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 17.07000 |
| LogP: | 3.08130 |
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Specification
The (E)-4-(2-chloro-6-fluoro-phenyl)but-3-en-2-one, with the CAS registry number 175136-82-0, has the systematic name of (3E)-4-(2-chloro-6-fluorophenyl)but-3-en-2-one. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H8ClFO.
The characteristics of (E)-4-(2-chloro-6-fluoro-phenyl)but-3-en-2-one are as followings: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.558; (8)Molar Refractivity: 51.69 cm3; (9)Molar Volume: 160.1 cm3; (10)Polarizability: 20.49×10-24cm3; (11)Surface Tension: 38.1 dyne/cm; (12)Density: 1.239 g/cm3; (13)Flash Point: 130.1 °C; (14)Enthalpy of Vaporization: 53.09 kJ/mol; (15)Boiling Point: 291.5 °C at 760 mmHg; (16)Vapour Pressure: 0.00195 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1cccc(F)c1/C=C/C(=O)C
(2)InChI: InChI=1/C10H8ClFO/c1-7(13)5-6-8-9(11)3-2-4-10(8)12/h2-6H,1H3/b6-5+
(3)InChIKey: VZRBDBXFAKDNDJ-AATRIKPKBZ