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3,5-Dibromobenzotrifluoride - ≥98%, high purity , CAS No.401-84-3

COA

Grade & Purity:

≥98%

Cas Number: 401-84-3
Molecular Weight: 303.9
Beilstein Registry Number: 2093912
MDL number: MFCD00526219
PubChem CID: 2063489
PubChem SID: 504760683

In stock

Item Number

D133425

Grouped product items
SKU	Size	Availability	Price
D133425-1g	1g	2	$16.90
D133425-5g	5g	3	$61.90
D133425-25g	25g	3	$238.90
D133425-100g	100g	2	$858.90

View related series

Non heterocyclic fluorine-containing block (1408) Synthetic block (741)

Basic Description

Synonyms	A824964 \| 3,5-Dibromobenzotrifluoride \| MFCD00526219 \| AKOS001026740 \| HMS1787J22 \| 1,3-bis(bromanyl)-5-(trifluoromethyl)benzene \| SY025104 \| F14535 \| DTXSID00366279 \| PS-7116 \| FT-0687067 \| AMY40553 \| 1,3-dibromo-5-(trifluoromethyl)benzene \| SCHEMBL10822
Specifications & Purity	≥98%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	application： 3,5-Dibromobenzotrifluoride used as a intermediate in organic synthesis and pharmaceuticals.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Trifluoromethylbenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Trifluoromethylbenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Trifluoromethylbenzenes
Alternative Parents	Bromobenzenes Aryl bromides Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organofluoride - Organobromide - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	504760683
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504760683
IUPAC Name	1,3-dibromo-5-(trifluoromethyl)benzene
INCHI	InChI=1S/C7H3Br2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H
InChIKey	OFNXSUANJLHGQN-UHFFFAOYSA-N
Smiles	C1=C(C=C(C=C1Br)Br)C(F)(F)F
Isomeric SMILES	C1=C(C=C(C=C1Br)Br)C(F)(F)F
Molecular Weight	303.9
Beilstein	2093912
Reaxy-Rn	2093912
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2093912&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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5 results found

Lot Number	Certificate Type	Date	Item
G2227802	Certificate of Analysis	May 20, 2024	D133425
G2227801	Certificate of Analysis	May 20, 2024	D133425
G2227803	Certificate of Analysis	May 20, 2024	D133425
H1611081	Certificate of Analysis	Jan 09, 2024	D133425
B2208098	Certificate of Analysis	Feb 18, 2022	D133425

Chemical and Physical Properties

Solubility	Slightly soluble in water.
Refractive Index	1.52
Flash Point(°C)	75 °C
Boil Point(°C)	211 °C
Molecular Weight	303.900 g/mol
XLogP3	4.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	303.853 Da
Monoisotopic Mass	301.855 Da
Topological Polar Surface Area	0.000 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	147.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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