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3,5-Bis(trifluoromethyl)bromobenzene structure
3,5-Bis(trifluoromethyl)bromobenzene structure

3,5-Bis(trifluoromethyl)bromobenzene

Iupac Name:1-bromo-3,5-bis(trifluoromethyl)benzene
CAS No.: 328-70-1
Molecular Weight:293.006
Modify Date.: 2022-11-29 10:31
Introduction:

Used as medicine, pesticide intermediates and other organic synthetic raw materials

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1. Names and Identifiers
1.1 Name
3,5-Bis(trifluoromethyl)bromobenzene
1.2 Synonyms

1,3-Bis(trifluoromethyl)-5-bromobenzene 1,3-Bis(trifluromethyl)-5-bromobenzene 1-BROMO-3,5-BIS 1-Bromo-3,5-bis(trifluoromethyl)benzene 1-Bromo-3,5-bis(trifluoromethyl)benzene, 3,5-Bis(trifluoromethyl)bromobenzene 3,5-Bis(trifluoromethly)b... 3,5-Bis(trifluoroMethly)broMobenzene 3,5-Bis(trifluoromethyl)-1-bromobenzene 3,5-Bis(trifluoromethyl)bromobenzene 3,5-Bis(trifluoromethyl)monobromobenzene 3,5-Bis(trifluoromethyl)phenyl bromide 3,5-Di(trifluoromethyl)bromobenzene 3,5-Trifluoromethyl-1-bromobenzene 5-Bromo-1,3-bis(trifluoromethyl)benzene Benzene, 1-bromo-3,5-bis(trifluoromethyl)- m-Xylene, 5-bromo-α,α,α,α′,α′,α′-hexafluoro- NSC 88284 TRIFLUOROMETHYL BROMOBENZENE

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1.3 CAS No.
328-70-1
1.4 CID
67602
1.5 EINECS(EC#)
206-334-5
1.6 Molecular Formula
C8H3BrF6 (isomer)
1.7 Inchi
InChI=1S/C8H3BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H
1.8 InChIkey
CSVCVIHEBDJTCJ-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=C(C=C(C=C1C(F)(F)F)Br)C(F)(F)F
1.10 Isomers Smiles
C1=C(C=C(C=C1C(F)(F)F)Br)C(F)(F)F
2. Properties
2.1 Density
1.71
2.1 Melting point
-16℃
2.1 Boiling point
154℃
2.1 Refractive index
1.426-1.428
2.1 Flash Point
>230 °F
2.1 Precise Quality
291.93200
2.1 PSA
0.00000
2.1 logP
4.48670
2.1 Appearance
Clear colorless to slightly yellow Liquid
2.2 Storage
2-8°C
2.3 Chemical Properties
clear colourless to slightly yellow liquid
2.4 Color/Form
Clear colorless to slightly yellow
2.5 Water Solubility
Immiscible with water.
2.6 StorageTemp
Store in a cool, dry place. Store in a tightly closed container.
3. Safety and Handling
3.1 Hazard Codes
Xi
3.1 Risk Statements
R36/37/38
3.1 Safety Statements
S26;S37/39
3.1 Hazard Class
IRRITANT
3.1 Hazard Declaration
H315
3.1 RIDADR
NONH for all modes of transport
3.1 Caution Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
3.1 WGK Germany
3
3.1 Specification

The 3,5-Bis(trifluoromethyl)bromobenzene?with cas registry number of 328-70-1?belongs to the classes of Fluorides; Trifluoromethylbenzene serise; Fluorobenzene; Aromatic Hydrocarbons (substituted) & Derivatives; API intermediates; Miscellaneous.?Both its systematic name and IUPAC name are the same which is called 1-bromo-3,5-bis(trifluoromethyl)benzene. It has the?appearance of clear colourless to slightly yellow liquid with EINECS?registry number of 206-334-5.

The physical properties about this chemical are:?(1)ACD/LogP: 3.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.8; (4)ACD/LogD (pH 7.4): 3.8; (5)ACD/BCF (pH 5.5): 453.5; (6)ACD/BCF (pH 7.4): 453.5; (7)ACD/KOC (pH 5.5): 2774.46; (8)ACD/KOC (pH 7.4): 2774.46; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.422; (13)Molar Refractivity: 43.9 cm3; (14)Molar Volume: 172.6 cm3; (15)Surface Tension: 21.6 dyne/cm; (16)Density: 1.697 g/cm3; (17)Flash Point: 39.9 °C; (18)Enthalpy of Vaporization: 37.47 kJ/mol; (19)Boiling Point: 154 °C at 760 mmHg; (20)Vapour Pressure: 4.17 mmHg at 25°C ; (21)Refractive index: 1.426-1.428.

Preparation of?3,5-Bis(trifluoromethyl)bromobenzene: it can be made by?isophthalic acid with reagents of SF4, HF, Br2 at temperature 120 ℃. The reaction?time is?12 hours with 93% yield.

Uses of?3,5-Bis(trifluoromethyl)bromobenzene: it can react with?benzophenone to produce?(3,5-bis-trifluoromethyl-phenyl)-diphenyl-methanol?with reagent BuLi and solvent Diethyl ether. The yield is 76%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. Therefore, wear suitable protective clothing, gloves and eye/face protection during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(cc(Br)c1)C(F)(F)F;
(2)InChI: InChI=1/C8H3BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H;
(3)InChIKey: CSVCVIHEBDJTCJ-UHFFFAOYAD

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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Usage
1,3-Bis(trifluoromethyl)-5-bromobenzene is used to prepare the tetrakis[3,5-bis(trifluoromethyl)phenyl]borate ion, which acts as a stabilizing counterion for electrophilic organic and organometallic cations.
9. Computational chemical data
  • Molecular Weight: 293.006g/mol
  • Molecular Formula: C8H3BrF6
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 291.93223
  • Monoisotopic Mass: 291.93223
  • Complexity: 198
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 0
  • Heavy Atom Count: 15
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcQBwAcAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQBAAAABrACAGBAwAIAAAACAAiBCAAACAAAgAAQAiAAAAKgIICKAERCAIAAggAAIihcAgEAOAAACEAAAAAAAAAQgAAAAAAAAAAAAAA==
10. Question & Answer
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