Name: 3-CHLORO-4-NITROBENZOTRIFLUORIDE
SKU: 402-11-9

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Basic Information

Molecular Structure:
CAS No.:	402-11-9
Name:	3-CHLORO-4-NITROBENZOTRIFLUORIDE
Article Data:	2

Formula:	C₇H₃ClF₃NO₂
Molecular Weight:	225.555
Synonyms:	Toluene,3-chloro-4-nitro-a,a,a-trifluoro- (8CI);2-Chloro-1-nitro-4-(trifluoromethyl)benzene;2-Chloro-4-(trifluoromethyl)-1-nitrobenzene;
EINECS:	206-936-8
Density:	1.537 g/cm³
Boiling Point:	237.2 °C at 760 mmHg
Flash Point:	97.2 °C
Hazard Symbols:	Xi
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
PSA:	45.82000
LogP:	3.79020

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Specification

The 3-Chloro-4-nitrobenzotrifluoride, with the CAS registry number 402-11-9 and EINECS registry number 206-936-8, has the systematic name and IUPAC name of 2-chloro-1-nitro-4-(trifluoromethyl)benzene. And the molecular formula of the chemical is C₇H₃ClF₃NO₂.

The characteristics of 3-Chloro-4-nitrobenzotrifluoride are as followings: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.13; (4)ACD/LogD (pH 7.4): 3.13; (5)ACD/BCF (pH 5.5): 141.24; (6)ACD/BCF (pH 7.4): 141.24; (7)ACD/KOC (pH 5.5): 1203.77; (8)ACD/KOC (pH 7.4): 1203.77; (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: 97.2 °C; (20)Enthalpy of Vaporization: 45.48 kJ/mol; (21)Boiling Point: 237.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0699 mmHg at 25°C.

Uses of 3-Chloro-4-nitrobenzotrifluoride: It can react with 2,4-difluoro-phenol to produce C₁₃H₆F₅NO₃. This reaction will need reagent potassium carbonate, and the menstruum xylene. The reaction time is 5.5 hours with temperature heating, and the yield is about 60%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1ccc(cc1Cl)C(F)(F)F
(2)InChI: InChI=1/C7H3ClF3NO2/c8-5-3-4(7(9,10)11)1-2-6(5)12(13)14/h1-3H
(3)InChIKey: CZWWSPDHNLAYRJ-UHFFFAOYAT