Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Buy offers
  • Encyclopedia
  • Suppliers
Home> Encyclopedia >   /  Organic Intermediates  /  Laboratory Chemicals  /  Basic Organic Chemicals  /  Custom Manufacturing  /  Other Chemicals
328-70-1 structure

3,5-Bis(trifluoromethyl)bromobenzene

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
InChI=1S/C8H3BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H
1.3 InChkey
CSVCVIHEBDJTCJ-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=C(C=C(C=C1C(F)(F)F)Br)C(F)(F)F
2. 3D Conformer
3. Properties
3.1 Appearance
Clear, light-yellow or colorless liquid
3.2 Density
1.71
3.3 Melting Point
-16℃
3.4 Boiling Point
154℃
3.5 Refractive Index
1.426-1.428
3.6 Flash Point
>230 °F
3.7 Solubility
Insoluble
3.8 Stability
No data.
3.8 Stability
3.9 HS Code
29036990
3.10 Storage temp
Store in a cool, dry place. Store in a tightly closed container.
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
R36/37/38
4.3 Safety Statements
S26;S37/39
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;
(3)InChIKey: CSVCVIHEBDJTCJ-UHFFFAOYAD

5. 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

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
  • CACTVS Substructure Key Fingerprint: AAADcQBwAcAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQBAAAABrACAGBAwAIAAAACA AiBCAAACAAAgAAQAiAAAAKgIICKAERCAIAAggAAIihcAgEAOAAACEAAAAAAAAAQgAAAAAAAAAAAA AA==
10. Recommended Suppliers
Global(242)Suppliers
  • Products:chemicals
  • Tel:86-27-8097544
  • Email:ada@ipurechemical.com
Purity:99(%) Packing:ribbon of gold foil FOB Price:1 USD/Kilogram Inquire
  • Products:Division I, the main production Lead acetate phenylacetamide Cyromazine quality is very good!
  • Tel:86-311-66561638
  • Email:xing@yan-xi.com
  • Products:API & API intermediates
  • Tel:86-21-33758180
  • Email:sales@dochemical.com
Purity:95%, 99% Packing:clients requirement FOB Price:1 USD/Kilogram Inquire
  • Products:Chemical products
  • Tel:86-571-88938639
  • Email:sales-gc@chinadayangchem.com
Purity:99%min Packing:125kg/drum FOB Price:1 USD/Kilogram Inquire
  • Products:pharmaceutical intermediates, biochemistry and customized chemicals, special chemicals, organic and inorganic chemicals, medical devices, electronic chemicals and biological sciences
  • Tel:+86-0592-5567629
  • Email:sales@chemzhongyuan.com
Purity:98% Packing:25kg/180kg/200kg per drum Inquire
  • Products:API
  • Tel:0086-27-59207850
  • Email:info@fortunachem.com
Purity:99%min Packing:25KG/drum FOB Price:10 USD/Kilogram Inquire
  • Products:API,intermediate, Agrochemical,Amino Acids
  • Tel:86-27-59009407
Purity:99% Packing:Cutomized FOB Price:1 USD/Kilogram Inquire
  • Products:Career Henan Chemical Co, facing global High-tech pharmaceutical raw materials, high complex new type intermediates, fine chemicals custom synthesis, scale-up production and Rare chemicals trade.
  • Tel:86-371-86658258
Purity:contact us for more details about 3,5-Bis(trifluoromethyl)bromobenzene, CAS:328-70-1 Packing:Glass bottle in aluminum foil bag, from mg scale to kg scale Inquire
  • Products:custom synthesis,Lab reagent,CRO,CMO,R&D research chemicals.such as CAS:4651-67-6;CAS:99-16-1;CAS:145100-50-1
  • Tel:86-27-87465837
Purity:99 Packing:According to your demand Inquire
  • Products:Chlorodimethylsilane;1,1,3,3-tetramethyldisiloxane
  • Tel:0086-531-58773055