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| CAS No.: | 175136-17-1 |
|---|---|
| Name: | 3-CHLORO-2-METHOXY-5-(TRIFLUOROMETHYL)PYRIDINE |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5ClF3NO |
| Molecular Weight: | 211.571 |
| Synonyms: | 3-chloro-2-methoxy-5-(trifluoromethyl)pyridine;Pyridine, 3-chloro-2-methoxy-5-(trifluoromethyl)-; |
| Density: | 1.391 g/cm3 |
| Boiling Point: | 180.934 °C at 760 mmHg |
| Flash Point: | 63.227 °C |
| Appearance: | Pale yellow liquid |
| Hazard Symbols: |
 Xi;  Xn
|
| Risk Codes: | 36/37/38-20/22 |
| Safety: | 26-36/37/39-23 |
| PSA: | 22.12000 |
| LogP: | 2.76240 |
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Specification
The Pyridine,3-chloro-2-methoxy-5-(trifluoromethyl)-, with the CAS registry number 175136-17-1, has the systematic name and IUPAC name of 3-chloro-2-methoxy-5-(trifluoromethyl)pyridine. It is a kind of pale yellow liquid, and the molecular formula of the chemical is C7H5ClF3NO.
The characteristics of Pyridine,3-chloro-2-methoxy-5-(trifluoromethyl)- are as followings: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.253; (4)ACD/LogD (pH 7.4): 3.253; (5)ACD/BCF (pH 5.5): 174.702; (6)ACD/BCF (pH 7.4): 174.702; (7)ACD/KOC (pH 5.5): 1401.668; (8)ACD/KOC (pH 7.4): 1401.668; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 22.12 Å2; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 40.898 cm3; (15)Molar Volume: 152.121 cm3; (16)Polarizability: 16.213×10-24cm3; (17)Surface Tension: 28.399 dyne/cm; (18)Density: 1.391 g/cm3; (19)Flash Point: 63.227 °C; (20)Enthalpy of Vaporization: 40.009 kJ/mol; (21)Boiling Point: 180.934 °C at 760 mmHg; (22)Vapour Pressure: 1.187 mmHg at 25°C.
Preparation of Pyridine,3-chloro-2-methoxy-5-(trifluoromethyl)-: This chemical can be prepared by methanol and 2,3-dichloro-5-trifluoromethylpyridine. The reaction will need reagent NaH, and the menstruum dimethylformamide. And the yield is about 60%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation and if swallowed. Therefore, you had better take the following instructions: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); 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: COc1c(cc(cn1)C(F)(F)F)Cl
(2)InChI: InChI=1/C7H5ClF3NO/c1-13-6-5(8)2-4(3-12-6)7(9,10)11/h2-3H,1H3
(3)InChIKey: ZRRBUQUZQJTWRO-UHFFFAOYAV