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4-Chloro-3-nitrobenzotrifluoride

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Name

4-Chloro-3-nitrobenzotrifluoride

EINECS 204-451-6
CAS No. 121-17-5 Density 1.511 g/cm3
Solubility insoluble in water Melting Point -2 °C
Formula C7H3ClF3NO2 Boiling Point 225.297 °C at 760 mmHg
Molecular Weight 225.56 Flash Point 101.667 °C
Transport Information UN 2307 6.1/PG 2 Appearance clear yellow liquid
Safety 26-36-37/39 Risk Codes 22-36/37/38-20/21/22
Molecular Structure Molecular Structure of 121-17-5 (4-Chloro-3-nitrobenzotrifluoride) Hazard Symbols HarmfulXn,ToxicT,IrritantXi
Synonyms

Benzene, 1-chloro-2-nitro-4-(trifluoromethyl)-;4-Chloro-3-nitrobenzylidyne fluoride;4-Chloro-3-Dinitrobenzotrifluoride;2-Chloro-5-trifluoromethylnitrobenzene;Benzotrifluoride, 4-chloro-3-nitro-;3-Nitro-4-chlorobenzotrifluoride;Toluene, 4-chloro-3-nitro-alpha,alpha,alpha-trifluoro-;4-Chloro-3-nitro-alpha,alpha,alpha-trifluorotoluene;4-Chloro-3-nitro-1-(trifluoromethyl)benzene;2-Chloro-5-(trifluoromethyl)nitrobenzene;Benzene, 1-chloro-2-nitro-4- (trifluoromethyl)-;4-chloro-3-nitro trifluorotoluene;4-chloro-α,α,α-trifluoro-3-nitrotoluene;1-Chloro-2-nitro-4-(trifluorometh...;

 

4-Chloro-3-nitrobenzotrifluoride Standards and Recommendations

DOT Classification:  6.1; Label: Poison

4-Chloro-3-nitrobenzotrifluoride Specification

The IUPAC name of 3-Nitro-4-chlorobenzotrifluoride is 1-chloro-2-nitro-4-(trifluoromethyl)benzene. With the CAS registry number 121-17-5, it is also named as 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene. The product's categories are trifluoromethylbenzene serise; aromatic halides (substituted). It is clear yellow liquid which is insoluble in water. If mixed with reducing agents, including hydrides, sulfides and nitrides, it may begin a vigorous reaction that culminates in a detonation. In addition, this chemical may burn but does not ignite readily. It is highly toxic and flammable. When heated to decomposition it emits toxic fumes of F-, Cl-, and NOx. It is used as pharmaceutical intermediate. Furthermore, 3-Nitro-4-chlorobenzotrifluoride must be stored in a tightly closed container which placed in a cool, dry aera. Containers may explode when heated. Substance may be transported in a molten form.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.08; (4)ACD/LogD (pH 7.4): 3.08; (5)ACD/BCF (pH 5.5): 128.96; (6)ACD/BCF (pH 7.4): 128.96; (7)ACD/KOC (pH 5.5): 1127.92; (8)ACD/KOC (pH 7.4): 1127.92; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.493; (13)Molar Refractivity: 42.67 cm3; (14)Molar Volume: 146.7 cm3; (15)Polarizability: 16.91×10-24 cm3; (16)Surface Tension: 34.5 dyne/cm; (17)Enthalpy of Vaporization: 44.3 kJ/mol; (18)Vapour Pressure: 0.13 mmHg at 25°C; (19)Exact Mass: 224.980441; (20)MonoIsotopic Mass: 224.980441; (21)Topological Polar Surface Area: 45.8; (22)Heavy Atom Count: 14; (23)Complexity: 228.

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. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES: O=[N+]([O-])c1cc(ccc1Cl)C(F)(F)F;
2. InChI: InChI=1/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H.

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07616,
mouse LD50 oral 400mg/kg (400mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR

BEHAVIORAL: ATAXIA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 47(3), Pg. 88, 1982.
rabbit LD skin > 10gm/kg (10000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
National Technical Information Service. Vol. OTS0537071,
rat LD50 oral 1075mg/kg (1075mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR

BEHAVIORAL: ATAXIA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 47(3), Pg. 88, 1982.

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