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4-Acetylphenyl isothiocyanate - 98%, high purity , CAS No.2131-57-9

COA

Grade & Purity:

≥98%

Cas Number: 2131-57-9
Molecular Weight: 177.23
Beilstein Registry Number: 2207978
MDL number: MFCD00041100
PubChem CID: 242779
PubChem SID: 504758059

In stock

Item Number

A140590

Grouped product items
SKU	Size	Availability	Price
A140590-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$32.90
A140590-1g	1g	2	$103.90
A140590-5g	5g	2	$344.90
A140590-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$1,339.90

Basic Description

Synonyms	4-Acetylphenyl isothiocyanate \| 1-(4-Isothiocyanatophenyl)ethanone \| 2131-57-9 \| 4-Acetylphenylisothiocyanate \| 1-(4-Isothiocyanatophenyl)ethan-1-one \| NSC51673 \| Bromobenzyl-4-isothiocyanate \| 4'-isothiocyanatoacetophenone \| 4-acetylphenyl-isothiocyanate \| Phenylisothiocy
Specifications & Purity	≥98%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Aryl ketones
        Level7 Phenylketones
        Level8 Alkyl-phenylketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Acetophenones Benzoyl derivatives Aryl alkyl ketones Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Acetophenone - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Isothiocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
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	504758059
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504758059
IUPAC Name	1-(4-isothiocyanatophenyl)ethanone
INCHI	InChI=1S/C9H7NOS/c1-7(11)8-2-4-9(5-3-8)10-6-12/h2-5H,1H3
InChIKey	KAKXOESNHIUYJT-UHFFFAOYSA-N
Smiles	CC(=O)C1=CC=C(C=C1)N=C=S
Isomeric SMILES	CC(=O)C1=CC=C(C=C1)N=C=S
Molecular Weight	177.23
Beilstein	2207978
Reaxy-Rn	2207978
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2207978&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot Number	Certificate Type	Date	Item
I2007217	Certificate of Analysis	Aug 15, 2024	A140590
H2229038	Certificate of Analysis	Jun 24, 2022	A140590
H2229037	Certificate of Analysis	Jun 24, 2022	A140590
H2229026	Certificate of Analysis	Jun 24, 2022	A140590

Chemical and Physical Properties

Sensitivity	Moisture Sensitive
Boil Point(°C)	112℃/6mmHg
Melt Point(°C)	77-81℃
Molecular Weight	177.220 g/mol
XLogP3	3.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	177.025 Da
Monoisotopic Mass	177.025 Da
Topological Polar Surface Area	61.500 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	213.000
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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