CAS No.401-93-4,3-Chloro-5-nitrobenzotrifluoride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	401-93-4
Name:	3-Chloro-5-nitrobenzotrifluoride
Article Data:	2

Formula:	C₇H₃ClF₃NO₂
Molecular Weight:	225.555
Synonyms:	Toluene,3-chloro-5-nitro-a,a,a-trifluoro- (8CI);3-Chloro-5-nitrobenzotrifluoride;1-Chloro-3-nitro-5-trifluoromethylbenzene;
Density:	1.537 g/cm³
Boiling Point:	203.4 °C at 760 mmHg
Flash Point:	76.8 °C
Hazard Symbols:	Xi
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39-36
PSA:	45.82000
LogP:	3.79020

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Specification

The systematic name of 3-Chloro-5-nitrobenzotrifluoride is 1-chloro-3-nitro-5-(trifluoromethyl)benzene. With the CAS registry number 401-93-4, it is also named as Benzene,1-chloro-3-nitro-5-(trifluoromethyl)-. In addition, its molecular formula is C₇H₃ClF₃NO₂ and molecular weight is 225.55.

The other characteristics of 3-Chloro-5-nitrobenzotrifluoride can be summarized as: (1)ACD/LogP: 3.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.5; (4)ACD/LogD (pH 7.4): 3.5; (5)ACD/BCF (pH 5.5): 271; (6)ACD/BCF (pH 7.4): 271; (7)ACD/KOC (pH 5.5): 1919.21; (8)ACD/KOC (pH 7.4): 1919.21; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å²; (13)Index of Refraction: 1.493; (14)Molar Refractivity: 42.67 cm³; (15)Molar Volume: 146.7 cm³; (16)Polarizability: 16.91×10^-24cm³; (17)Surface Tension: 34.5 dyne/cm; (18)Density: 1.537 g/cm³; (19)Flash Point: 76.8 °C; (20)Enthalpy of Vaporization: 42.17 kJ/mol; (21)Boiling Point: 203.4 °C at 760 mmHg; (22)Vapour Pressure: 0.397 mmHg at 25 °C.

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

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c1cc(cc(Cl)c1)[N+]([O-])=O
(2)InChI: InChI=1/C7H3ClF3NO2/c8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h1-3H
(3)InChIKey: ZQXCQTAELHSNAT-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H3ClF3NO2/c8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h1-3H
(5)Std. InChIKey: ZQXCQTAELHSNAT-UHFFFAOYSA-N