CAS No.129604-26-8,3-Chloro-4-(trifluoromethoxy)benzonitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	129604-26-8
Name:	3-Chloro-4-(trifluoromethoxy)benzonitrile
Article Data:	3

Formula:	C₈H₃ClF₃NO
Molecular Weight:	221.566
Synonyms:	3-Chloro-4-trifluoromethoxybenzonitrile;
Density:	1.47g/cm³
Melting Point:	39-41°C
Boiling Point:	222.5 °C at 760 mmHg
Flash Point:	88.4 °C
Appearance:	White solid
Hazard Symbols:	Xn； Xi
Risk Codes:	20/21/22-36/37/38
Safety:	9-26-36/37
PSA:	33.02000
LogP:	3.11028

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Specification

The Benzonitrile,3-chloro-4-(trifluoromethoxy)-, with CAS registry number 129604-26-8, has the systematic name of 3-chloro-4-(trifluoromethoxy)benzonitrile. Besides this, it is also called 3-chloro-4-(trifluoromethoxy)benzenecarbonitrile. And the chemical formula of this chemical is C₈H₃ClF₃NO.

Physical properties of Benzonitrile,3-chloro-4-(trifluoromethoxy)-: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.55; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 294.16; (6)ACD/BCF (pH 7.4): 294.16; (7)ACD/KOC (pH 5.5): 2035.25; (8)ACD/KOC (pH 7.4): 2035.25; (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: 1.484; (14)Molar Refractivity: 42.87 cm³; (15)Molar Volume: 149.8 cm³; (16)Polarizability: 16.99×10^-24cm³; (17)Surface Tension: 38.2 dyne/cm; (18)Density: 1.47 g/cm³; (19)Flash Point: 88.4 °C; (20)Enthalpy of Vaporization: 45.9 kJ/mol; (21)Boiling Point: 222.5 °C at 760 mmHg; (22)Vapour Pressure: 0.101 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Benzonitrile,3-chloro-4-(trifluoromethoxy)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should keep its container in a well-ventilated place.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(C#N)ccc1OC(F)(F)F
(2)InChI: InChI=1/C8H3ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H
(3)InChIKey: ITKCOGUNHYXLND-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C8H3ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H
(5)Std. InChIKey: ITKCOGUNHYXLND-UHFFFAOYSA-N