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| CAS No.: | 780-31-4 |
|---|---|
| Name: | METHYL 4-(TRIFLUOROMETHOXY)BENZOATE |
| Molecular Structure: | |
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| Formula: | C9H7F3O3 |
| Molecular Weight: | 220.148 |
| Synonyms: | p-Anisicacid, a,a,a-trifluoro-, methyl ester (6CI,8CI);4-Trifluoromethoxybenzoic acid methylester;Methyl 4-(trifluoromethoxy)benzoate;Methyl p-(trifluoromethoxy)benzoate;Benzoic acid, 4-(trifluoromethoxy)-, methyl ester;Methyl 4-(trifluoromethoxy)benzoate;3-(Trifluoromethyl)cinnamic acid;4-(Trifluoromethoxy) Benzoic Acid Methyl Ester; |
| Density: | 1.312 g/cm3 |
| Boiling Point: | 211.9 °C at 760 mmHg |
| Flash Point: | 79.9 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | R36/37/38 |
| PSA: | 35.53000 |
| LogP: | 2.37180 |
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- Total:29 Page 1 of 1 1
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Specification
The Benzoic acid,4-(trifluoromethoxy)-, methyl ester, with the CAS registry number 780-31-4, has systematic name of methyl 4-(trifluoromethoxy)benzoate. It belongs to the product category of Benzene series. And the molecular formula of the chemical is C9H7F3O3.
The characteristics of Benzoic acid,4-(trifluoromethoxy)-, methyl ester are as followings: (1)ACD/LogP; 3.31; (2)# of Rule of 5 Violations; 0; (3)#H bond acceptors; 3; (4)#H bond donors; 0; (5)#Freely Rotating Bonds; 3; (6)Polar Surface Area; 35.53 Å2; (7)Index of Refraction; 1.451; (8)Molar Refractivity; 45.16 cm3; (9)Molar Volume; 167.7 cm3; (10)Polarizability; 17.9 10-24cm3; (11)Surface Tension; 29.9 dyne/cm; (12)Density; 1.312 g/cm3; (13)Flash Point; 79.9 °C; (14)Enthalpy of Vaporization; 44.82 kJ/mol; (15)Boiling Point; 211.9 °C at 760 mmHg; (16)Vapour Pressure; 0.178 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, gloves and eye/face protection, 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: FC(F)(F)Oc1ccc(cc1)C(=O)OC
(2)InChI: InChI=1/C9H7F3O3/c1-14-8(13)6-2-4-7(5-3-6)15-9(10,11)12/h2-5H,1H3
(3)InChIKey: JFFLBWZTJAWGNP-UHFFFAOYAZ