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3-Acetylphenyl isothiocyanate - ≥95%, high purity , CAS No.3125-71-1

COA

Grade & Purity:

≥95%

Cas Number: 3125-71-1
Molecular Weight: 177.23
Beilstein Registry Number: 2803021
MDL number: MFCD00041081
PubChem CID: 520515

In stock

Item Number

B301197

Grouped product items
SKU	Size	Availability	Price	Qty
B301197-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$103.90
B301197-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$344.90

Basic Description

Synonyms	3-Acetylphenyl Isothiocyanate \| 3125-71-1 \| 1-(3-Isothiocyanatophenyl)ethanone \| 3-Acetylphenylisothiocyanate \| 1-(3-isothiocyanato-phenyl)-ethanone \| 1-(3-isothiocyanatophenyl)ethan-1-one \| 3'-Isothiocyanatoacetophenone \| SCHEMBL2831122 \| DTXSID00334377 \| 3-methylcarbonyl
Specifications & Purity	≥95%
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

IUPAC Name	1-(3-isothiocyanatophenyl)ethanone
INCHI	InChI=1S/C9H7NOS/c1-7(11)8-3-2-4-9(5-8)10-6-12/h2-5H,1H3
InChIKey	RGANVWCPAAIVNN-UHFFFAOYSA-N
Smiles	CC(=O)C1=CC(=CC=C1)N=C=S
Isomeric SMILES	CC(=O)C1=CC(=CC=C1)N=C=S
Molecular Weight	177.23
Beilstein	2803021
Reaxy-Rn	2803021
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2803021&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Refractive Index	1.648
Flash Point(°F)	>230°F
Flash Point(°C)	>110℃
Boil Point(°C)	135-136℃/2mmHg
Melt Point(°C)	24℃
Molecular Weight	177.220 g/mol
XLogP3	3.100
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	221.000
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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