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4-Iodophenyl isothiocyanate - 97%, high purity , CAS No.2059-76-9

COA

Grade & Purity:

≥97%

Cas Number: 2059-76-9
Molecular Weight: 261.09
Beilstein Registry Number: 2412143
MDL number: MFCD00041091
PubChem CID: 74938

In stock

Item Number

I140607

Grouped product items
SKU	Size	Availability	Price
I140607-1g	1g	3	$52.90
I140607-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$189.90
I140607-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$653.90
I140607-100g	100g	1	$1,820.90
I140607-500g	500g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$7,279.90

Basic Description

Synonyms	4-Iodophenyl isothiocyanate \| 2059-76-9 \| 1-Iodo-4-isothiocyanatobenzene \| 4-Iodophenylisothiocyanate \| BENZENE, 1-IODO-4-ISOTHIOCYANATO- \| WDF6UL9NHM \| 1-iodo-4-isothiocyanato-benzene \| MFCD00041091 \| NSC-129262 \| 4-Ipitc \| NSC 129262 \| UNII-WDF6UL9NHM \| p-iodophenyl-isothiocya
Specifications & Purity	≥97%
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.

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Iodobenzenes
Alternative Parents	Aryl iodides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Iodobenzene - Aryl iodide - Aryl halide - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
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	1-iodo-4-isothiocyanatobenzene
INCHI	InChI=1S/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey	SNLGBRZZFRSXHA-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1N=C=S)I
Isomeric SMILES	C1=CC(=CC=C1N=C=S)I
WGK Germany	3
Molecular Weight	261.09
Beilstein	2412143
Reaxy-Rn	2412143
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2412143&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
L2412312	Certificate of Analysis	Dec 18, 2024	I140607
A2009117	Certificate of Analysis	Nov 08, 2023	I140607

Chemical and Physical Properties

Sensitivity	Moisture & Light Sensitive
Melt Point(°C)	74-78℃
Molecular Weight	261.079 g/mol
XLogP3	4.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	260.911 Da
Monoisotopic Mass	260.911 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	146.000
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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