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| CAS No.: | 772-49-6 |
|---|---|
| Name: | 3-(Trifluoromethoxy)chlorobenzene |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C7H4ClF3O |
| Molecular Weight: | 196.556 |
| Synonyms: | Anisole,m-chloro-a,a,a-trifluoro- (7CI,8CI);3-Chloro-a,a,a-trifluoroanisole;3-Trifluoromethoxy chlorobenzene; |
| EINECS: | 231-788-6 |
| Density: | 1.386 g/cm3 |
| Boiling Point: | 145.9 °C at 760 mmHg |
| Flash Point: | 42.1 °C |
| Solubility: | Slightly soluble in water. |
| Appearance: | Colorless to pale yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 9.23000 |
| LogP: | 3.23860 |
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Specification
The systematic name of 3-(Trifluoromethoxy)chlorobenzene is 1-chloro-3-(trifluoromethoxy)benzene. With the CAS registry number 772-49-6, it is also named as Benzene,1-chloro-3-(trifluoromethoxy)-. The product is colorless to pale yellow liquid. In addition, its molecular formula is C7H4ClF3O and molecular weight is 196.56.
The other characteristics of 3-(Trifluoromethoxy)chlorobenzene can be summarized as: (1)ACD/LogP: 4.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 641.14; (6)ACD/BCF (pH 7.4): 641.14; (7)ACD/KOC (pH 5.5): 3554.85; (8)ACD/KOC (pH 7.4): 3554.85; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 38.28 cm3; (15)Molar Volume: 141.7 cm3; (16)Polarizability: 15.17×10-24cm3; (17)Surface Tension: 27 dyne/cm; (18)Density: 1.386 g/cm3; (19)Flash Point: 42.1 °C; (20)Enthalpy of Vaporization: 36.72 kJ/mol; (21)Boiling Point: 145.9 °C at 760 mmHg; (22)Vapour Pressure: 6 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Moreover, you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1cc(OC(F)(F)F)ccc1
(2)InChI: InChI=1/C7H4ClF3O/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
(3)InChIKey: OLDJEKBXICPMAS-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C7H4ClF3O/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
(5)Std. InChIKey: OLDJEKBXICPMAS-UHFFFAOYSA-N