Name: 4-(TRIFLUOROMETHOXY)BENZOYL ACETONITRILE
SKU: 122454-46-0

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Basic Information

Molecular Structure:
CAS No.:	122454-46-0
Name:	4-(TRIFLUOROMETHOXY)BENZOYL ACETONITRILE
Article Data:	2

Formula:	C₁₀H₆F₃NO₂
Molecular Weight:	229.158
Synonyms:	(4-Trifluoromethoxybenzoyl)acetonitrile;3-Oxo-3-(4-trifluoromethoxyphenyl)propionitrile;
Density:	1.338 g/cm³
Melting Point:	82-84 °C
Boiling Point:	315.4 °C at 760 mmHg
Flash Point:	144.6 °C
Hazard Symbols:	T
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
PSA:	50.09000
LogP:	2.68158

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Specification

The Benzenepropanenitrile, β-oxo-4-(trifluoromethoxy)-, with the CAS registry number 122454-46-0, is also known as (4-Trifluoromethoxybenzoyl)acetonitrile. It belongs to the product category of Nitrile. This chemical's molecular formula is C₁₀H₆F₃NO₂ and molecular weight is 229.16. What's more, its systematic name is 3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile.

Physical properties of Benzenepropanenitrile, β-oxo-4-(trifluoromethoxy)- are: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 21.95; (6)ACD/BCF (pH 7.4): 8.12; (7)ACD/KOC (pH 5.5): 315.59; (8)ACD/KOC (pH 7.4): 116.78; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 47.96 cm³; (15)Molar Volume: 171.2 cm³; (16)Polarizability: 19.01×10^-24 cm³; (17)Surface Tension: 36.4 dyne/cm; (18)Density: 1.338 g/cm³; (19)Flash Point: 144.6 °C; (20)Enthalpy of Vaporization: 55.67 kJ/mol; (21)Boiling Point: 315.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000437 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
This product is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(=O)CC#N)OC(F)(F)F
(2)InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)16-8-3-1-7(2-4-8)9(15)5-6-14/h1-4H,5H2
(3)InChIKey: IYZQGBBCANKWMX-UHFFFAOYSA-N