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Benzonitrile,4-methoxy-3-(trifluoromethyl)-

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Name

Benzonitrile,4-methoxy-3-(trifluoromethyl)-

EINECS N/A
CAS No. 261951-87-5 Density 1.3 g/cm3
PSA 33.02000 LogP 2.58568
Solubility N/A Melting Point 98-100 °C
Formula C9H6F3NO Boiling Point 265.1 °C at 760mmHg
Molecular Weight 201.148 Flash Point 114.1 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39-45 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 261951-87-5 (4-METHOXY-3-(TRIFLUOROMETHYL)BENZONITRILE) Hazard Symbols ToxicT
Synonyms

4-Methoxy-3-trifluoromethylbenzonitrile;

Article Data 5

Benzonitrile,4-methoxy-3-(trifluoromethyl)- Specification

The Benzonitrile,4-methoxy-3-(trifluoromethyl)- is an organic compound with the molecular formula C9H6F3NO. Its CAS registry number is 261951-87-5. The IUPAC name of this chemical is called 4-Methoxy-3-(trifluoromethyl)benzonitrile. It belongs to the product category of Aromatic Nitriles. What's more, the molecular weight of this chemical is 201.15.

Physical properties about Benzonitrile,4-methoxy-3-(trifluoromethyl)- are: (1)ACD/LogP: 3.24; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.24; (4)ACD/LogD (pH 7.4): 3.24; (5)ACD/BCF (pH 5.5): 169.29; (6)ACD/BCF (pH 7.4): 169.29; (7)ACD/KOC (pH 5.5): 1370.46; (8)ACD/KOC (pH 7.4): 1370.46; (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: 16.91×10-24 cm3; (17)Surface Tension: 34 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 114.1 °C; (20)Enthalpy of Vaporization: 50.3 kJ/mol; (21)Boiling Point: 265.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00933 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is toxic and may cause damage to health at low levels. It is also irritating to eyes, respiratory system and skin. During using it, you should wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, you should seek medical advice immediately. In addition, it should be stored in a cool, dry and sealing place.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1cc(C#N)ccc1OC
(2) InChI: InChI=1/C9H6F3NO/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-4H,1H3
(3) InChIKey: FLHQJZPLFRIGOT-UHFFFAOYAF

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