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| CAS No.: | 191604-88-3 |
|---|---|
| Name: | 2-METHOXY-5-(TRIFLUOROMETHOXY)BENZOIC ACID |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C9H7F3O4 |
| Molecular Weight: | 236.147 |
| Synonyms: | 2-Methoxy-5-(trifluoromethoxy)benzoicacid;3-Trifluoromethoxy-6-methoxybenzoic acid; |
| Density: | 1.419 g/cm3 |
| Melting Point: | 63-65 °C |
| Boiling Point: | 283.7 °C at 760 mmHg |
| Flash Point: | 125.4 °C |
| Appearance: | white crystal powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 55.76000 |
| LogP: | 2.29200 |
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Specification
The Benzoic acid,2-methoxy-5-(trifluoromethoxy)-, with the CAS registry number 191604-88-3, is also known as 3-Trifluoromethoxy-6-methoxybenzoic acid. It belongs to the product categories of Aromatic Carboxylic Acids; Amides; Anilides; Anhydrides & Salts; Benzoic acid. This chemical's molecular formula is C9H7F3O4 and molecular weight is 236.14. What's more, its systematic name and its IUPAC name are the same which is called 2-Methoxy-5-(trifluoromethoxy)benzoic acid. It should be preserved hermetically and put in a cool place.
Physical properties about Benzoic acid,2-methoxy-5-(trifluoromethoxy)-: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): -0.33; (5)ACD/BCF (pH 5.5): 1.12; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.81; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 46.99 cm3; (15)Molar Volume: 166.3 cm3; (16)Surface Tension: 35.5 dyne/cm; (17)Density: 1.419 g/cm3; (18)Flash Point: 125.4 °C; (19)Enthalpy of Vaporization: 55.2 kJ/mol; (20)Boiling Point: 283.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00146 mmHg at 25 °C; (22)Melting point: 63-65 °C.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)Oc1ccc(OC)c(C(=O)O)c1
(2) InChI: InChI=1/C9H7F3O4/c1-15-7-3-2-5(16-9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)
(3) InChIKey: HURBWIHJHDFCGU-UHFFFAOYAB