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3-BROMO-5-NITROBENZOTRIFLUORIDE

3-BROMO-5-NITROBENZOTRIFLUORIDE structure

CAS No:
630125-49-4
Formula:
C7H3BrF3NO2
Chemical Name:
3-BROMO-5-NITROBENZOTRIFLUORIDE
Synonyms:
1-BROMO-3-NITRO-5-(TRIFLUOROMETHYL)BENZENE;3-BROMO-5-NITROBENZOTRIFLUORIDE;3-Bromo-5-nitrobenzotrifluoride 97%;3-Bromo-5-nitrobenzotrifluoride97%;BENZENE,1-BROMO-3-NITRO-5;5-bromo-3-nitrobenzotrifluoride;5-Bromo-3-(Trifluoromethyl)nitrobenzene;Benzene,1-broMo-3-nitro-5-(trifluoroMethyl)-
Categories:
Organic Chemistry > Organic Fluorine Compound

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Description

Yellow liquid

3-BROMO-5-NITROBENZOTRIFLUORIDE Basic Attributes

Molecular Weight：

270

Exact Mass：

268.929932

DSSTox ID：

DTXSID50426736

HScode：

2904909090

Characteristics

PSA：

45.8

XLogP3：

3.3

Density：

1.8±0.1 g/cm3

Boiling Point：

223.7°C at 760 mmHg

Flash Point：

89.1±25.9 °C

Refractive Index：

1.514

Storage Conditions：

Room temperature.

Safety Information

Hazard category：

IRRITANT

hazard class code：

20/21/22-36/37/38-36/38

safety instructions：

26-36/37/39-36/37

Marks：

Hazard note：

Irritant

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302+H312+H332 (12.5%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 8 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-BROMO-5-NITROBENZOTRIFLUORIDE Use and Manufacturing

1-Bromo-3-nitro-5-trifluoromethyl-benzene (Xl)To a solution of 1-nitro-3-trifluoromethyl-benzene (41.1 mL, 300 mmol, 97percent, purchased from Aldrich) in dichloromethane (240 mL) is added 98percent sulfuric acid (45.7 mL, 840 mmol) over 10 minutes. The vigorously stirred resulting biphasic mixture is warmed to 35°C and 1 , 3-dibromo-5, 5-dimethyl-imidazolidine-2, 4-dione (53.1 g in total, 180 mmol) is added in six equal portions over five hours. The mixture is stirred at 35°C for additional19 hours. Thereafter, more than 97percent of the starting material is converted according to HPLC analysis. The reaction mixture is allowed to cool to room temperature and added over20 minutes to a stirred 2 M aqueous NaOH solution (210 mL) of 0-5°C while cooling with an ice-water bath. The internal temperature rises temporarily to about 35°C. The two layers are separated. The aqueous layer is extracted with hexane (3 x 200 mL). The combined organic layers are washed with water (200 mL), 5percent aqueous sodium metabisulfite solution (2 x EPO Under 100 mL concentrated sulfuric acid ice-water bath, added 19.1 g (0.1 mol) of nitrobenzotrifluoride, added dropwise liquid bromine (15.8 g, 0.1 mol) by batch at room temperature, controlled the reaction temperature at 60-70° C. to react for 14 hours, to complete the reaction detected by TLC. Leaved it standstill for layering, washed the organic phases with 5percent sodium hydroxide and saturated salt water, concentrated, to get 24.7 g of orange red oily matter 3-bromo-5-nitro-trifluorotoluene, with a yield of 91.8percent, boiling point 74-76° C. (70 Pa); EI-MS (m/z): 269(M+H); 1H NMR (400 MHz, CDCl3) δ 8.59-8.60(m, 1H), 8.46(m, 1H), 8.12(m, 1H).

Computed Properties

Molecular Weight:270.00
XLogP3:3.3
Hydrogen Bond Acceptor Count:5
Exact Mass:268.92993
Monoisotopic Mass:268.92993
Topological Polar Surface Area:45.8
Heavy Atom Count:14
Complexity:228
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3-BROMO-5-NITROBENZOTRIFLUORIDE

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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3-BROMO-5-NITROBENZOTRIFLUORIDE

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