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| CAS No.: | 34636-92-5 |
|---|---|
| Name: | 2-Methoxy-5-(trifluoromethyl)benzonitrile |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C9H6F3NO |
| Molecular Weight: | 201.148 |
| Synonyms: | 2-Cyano-4-(trifluoromethyl)anisole;NCR BO1 EXFFF; |
| Density: | 1.3 g/cm3 |
| Melting Point: | 30-34℃ |
| Boiling Point: | 256.8 °C at 760 mmHg |
| Flash Point: | 109.1 °C |
| PSA: | 33.02000 |
| LogP: | 2.58568 |
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Specification
The 2-Methoxy-5-(trifluoromethyl)benzonitrile, with the CAS registry number 34636-92-5, is also called Benzonitrile, 2-methoxy-5-(trifluoromethyl)-. It belongs to the product category of Aromatic Nitriles. And the molecular formula of the chemical is C9H6F3NO.
The characteristics of 2-Methoxy-5-(trifluoromethyl)benzonitrile are as followings: (1)ACD/LogP: 3.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.46; (4)ACD/LogD (pH 7.4): 3.46; (5)ACD/BCF (pH 5.5): 251.89; (6)ACD/BCF (pH 7.4): 251.89; (7)ACD/KOC (pH 5.5): 1821.33; (8)ACD/KOC (pH 7.4): 1821.33; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 42.67 cm3; (15)Molar Volume: 154.6 cm3; (16)Polarizability: 16.91×10-24cm3; (17)Surface Tension: 34 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 109.1 °C; (20)Enthalpy of Vaporization: 49.43 kJ/mol; (21)Boiling Point: 256.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0151 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COc1ccc(cc1C#N)C(F)(F)F
(2)InChI: InChI=1/C9H6F3NO/c1-14-8-3-2-7(9(10,11)12)4-6(8)5-13/h2-4H,1H3
(3)InChIKey: KAJZODLWVHKBSI-UHFFFAOYAS