4-Iodo-2-(trifluoromethyl)benzonitrile supplier

Name
4-IODO-2-(TRIFLUOROMETHYL)BENZONITRILE
EINECS
CAS No. 101066-87-9
Article Data2
CAS DataBase
Density 1.95g/cm³
Solubility Slightly soluble in water.
Melting Point 50-55 °C
Formula C₈H₃F₃IN
Boiling Point 282.3 °C at 760 mmHg
Molecular Weight 297.018
Flash Point 124.5 °C
Transport Information UN 3439 6.1/PG 3
Appearance White solid
Safety 26-36/37
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xn
Synonyms 4-Cyano-3-trifluoromethyl-1-iodobenzene;
PSA 23.79000
LogP 3.18168

4-Iodo-2-(trifluoromethyl)benzonitrile Specification

The Benzonitrile,4-iodo-2-(trifluoromethyl)- with the CAS number 101066-87-9 is also called 4-Cyano-3-trifluoromethyl-1-iodobenzene. The systematic name is 4-iodo-2-(trifluoromethyl)benzonitrile. Its molecular formula is C₈H₃F₃IN. This chemical is white to light yellow crystal powder.

The properties of the Benzonitrile,4-iodo-2-(trifluoromethyl)- are: (1)ACD/LogP: 3.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.85; (4)ACD/LogD (pH 7.4): 3.85; (5)ACD/BCF (pH 5.5): 495.2; (6)ACD/BCF (pH 7.4): 495.2; (7)ACD/KOC (pH 5.5): 2954.78; (8)ACD/KOC (pH 7.4): 2954.78; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 49.23 cm³; (15)Molar Volume: 152 cm³; (16)Polarizability: 19.51×10^-24cm³; (17)Surface Tension: 42.8 dyne/cm; (18)Enthalpy of Vaporization: 52.11 kJ/mol; (19)Vapour Pressure: 0.00339 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing and gloves. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(I)cc1C(F)(F)F
(2)InChI: InChI=1/C8H3F3IN/c9-8(10,11)7-3-6(12)2-1-5(7)4-13/h1-3H
(3)InChIKey: RBRTXKYFMXVIER-UHFFFAOYAU

Product Name

4-IODO-2-(TRIFLUOROMETHYL)BENZONITRILE

4-Iodo-2-(trifluoromethyl)benzonitrile Specification

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