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3-Bromo-4-iodobenzonitrile - 97%, high purity , CAS No.1000577-94-5

COA

Grade & Purity:

≥97%

Cas Number: 1000577-94-5
Molecular Weight: 307.9
PubChem CID: 26598355

In stock

Item Number

B178664

Grouped product items
SKU	Size	Availability	Price	Qty
B178664-1g	1g	3	$19.90
B178664-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$75.90

Basic Description

Synonyms	3-Bromo-4-iodobenzonitrile \| 1000577-94-5 \| Benzonitrile, 3-bromo-4-iodo- \| MFCD09800817 \| SCHEMBL171636 \| DTXSID00650226 \| AKOS027340218 \| s10812 \| AS-10653 \| SY106905 \| CS-0041081 \| FT-0723414 \| J-000024
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzonitriles
Intermediate Tree Nodes	Not available
Direct Parent	Benzonitriles
Alternative Parents	Iodobenzenes Bromobenzenes Aryl iodides Aryl bromides Nitriles Organopnictogen compounds Organoiodides Organobromides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzonitrile - Bromobenzene - Halobenzene - Iodobenzene - Aryl bromide - Aryl halide - Aryl iodide - Carbonitrile - Nitrile - Organohalogen compound - Organobromide - Organoiodide - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
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

IUPAC Name	3-bromo-4-iodobenzonitrile
INCHI	InChI=1S/C7H3BrIN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
InChIKey	COMRZEYMBSUAGN-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1C#N)Br)I
Isomeric SMILES	C1=CC(=C(C=C1C#N)Br)I
Molecular Weight	307.9
Reaxy-Rn	15864123
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15864123&ln=

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

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

Analytical Chart:

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2 results found

Lot Number	Certificate Type	Date	Item
K1809126	Certificate of Analysis	Jun 04, 2024	B178664
K1809125	Certificate of Analysis	Jun 04, 2024	B178664

Chemical and Physical Properties

Melt Point(°C)	138~141℃
Molecular Weight	307.910 g/mol
XLogP3	3.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	306.849 Da
Monoisotopic Mass	306.849 Da
Topological Polar Surface Area	23.800 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	162.000
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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