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328-70-1 structure


Iupac Name:1-bromo-3,5-bis(trifluoromethyl)benzene
CAS No.:328-70-1
EINECS(EC#): 206-334-5
Molecular Weight:293.006
Molecular Formula:C8H3BrF6 (isomer)
1. Names and Identifiers
1.1 Synonyms

1,3-bis(trifluoromethyl)-5-bromobenzene 1,3-bis(trifluoromethyl)-5-bromobenzene 99% 1,3-bis(trifluoromethyl)-5-bromobenzene, 99% 1-bromo-3,5-bis(trifluoromethyl)benzene 1-bromo-3,5-bis-(trifluoromethyl)benzene 1-bromo-3,5-bis(trifluoromethyl)-benzene 1-bromo-3,5-bis(trifluoromethyl)benzene # 1-bromo-3,5-bis(trifluoromethyl)benzene, 98% 10g 1-bromo-3,5-bis(trifluoromethyl)benzene? 1-bromo-3,5-bis-trifluoromethyl-benzene 28b701 3,5-b is(trifluoromethyl)bromobenzene 3,5-bis (trifluoromethyl)phenylbromide 3,5-bis(trifluoromethy)bromobenzene 3,5-bis(trifluoromethyl) bromobenzene 3,5-bis(trifluoromethyl)-1-bromobenzene 3,5-bis(trifluoromethyl)bromo benzene 3,5bis(trifluoromethyl)bromobenzene 3,5-bis-(trifluoromethyl)-bromobenzene 3,5-bis(trifluoromethyl)phenyl bromide 3,5-bistrifluoromethylbromobenzene 3,5-bis-trifluoromethylbromobenzene 3,5-bis-trifluoromethyl-bromobenzene 3,5-di(trifluoromethyl)bromobenzene 3,5-di(trifluoromethyl)phenyl bromide 3.5-bis(trifluoromethyl)bromobenzene 328-70-1 3,5-bis(trifluoromethyl)bromobenzene 5-bromo-alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-m-xylene A5853 A5873 AB0011654 AC1L27WT AC1Q4IVL AC1Q4JIX AC-9664 ACMC-209HWO ACT09688 AJ-31958 AK-41523 AKOS005257715 AM61477 AN-44320 ANW-27478 AS00281 AS-12288 BC002227 benzene, 1-bromo-3,5-bis(trifluoromethyl)- BR-41523 C-8856 chemwish ic02306 CJ-07190 CJ-30338 CM12032 CS-D0806 csvcvihebdjtcj-uhfffaoysa- CSVCVIHEBDJTCJ-UHFFFAOYSA-N CTK1C5236 DTXSID20186471 einecs 206-334-5 emolecules 483075 FT-0614463 fxffr ce exfff I01-1600 JSP006048 KB-28472 KS-000008G6 KSC225E3N LS11190 mbt-br MCULE-8966181621 mfcd00000381 MOLPORT-000-151-623 m-xylene, 5-bromo-alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro- NCIOPEN2_005186 nsc88284 nsc-88284 OR167775 PB11577 PUBCHEM2099 Q-200347 RTR-033161 SC-03505 SCHEMBL131138 ST24027049 ST50826863 TL8002477 TR-033161 TRA-0204815 WT433 ZINC1847581

1.2 Inchi
1.3 InChkey
1.4 Canonical Smiles
2. 3D Conformer
3. Properties
3.1 Appearance
Clear, light-yellow or colorless liquid
3.2 Density
3.3 Melting Point
3.4 Boiling Point
3.5 Refractive Index
3.6 Flash Point
>230 °F
3.7 Solubility
3.8 Stability
No data.
3.8 Stability
3.9 HS Code
3.10 Storage temp
Store in a cool, dry place. Store in a tightly closed container.
4. Safety and Handling
4.1 Hazard Codes
4.2 Risk Statements
4.3 Safety Statements
4.4 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;


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

Signal word


Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)

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.


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.


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

P405 Store locked up.


P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification


9. Computational chemical data
  • Molecular Weight:293.006g/mol
  • Molecular Formula:C8H3BrF6
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.9
  • Exact Mass:291.932
  • Monoisotopic Mass:291.932
  • Complexity:198
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:0A^2
  • 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
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