Name: 4-METHOXY-3-(TRIFLUOROMETHYL)BENZONITRILE
SKU: 261951-87-5

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Basic Information

Molecular Structure:
CAS No.:	261951-87-5
Name:	4-METHOXY-3-(TRIFLUOROMETHYL)BENZONITRILE
Article Data:	5

Formula:	C₉H₆F₃NO
Molecular Weight:	201.148
Synonyms:	4-Methoxy-3-trifluoromethylbenzonitrile;
Density:	1.3 g/cm³
Melting Point:	98-100 °C
Boiling Point:	265.1 °C at 760mmHg
Flash Point:	114.1 °C
Hazard Symbols:	T
Risk Codes:	36/37/38
Safety:	26-36/37/39-45
PSA:	33.02000
LogP:	2.58568

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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