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4-Morpholinophenyl isothiocyanate - 95%, high purity , CAS No.51317-66-9

COA

Grade & Purity:

≥95%

Cas Number: 51317-66-9
Molecular Weight: 220.29
MDL number: MFCD00047409
PubChem CID: 224862
PubChem SID: 488188749

In stock

Item Number

B301275

Grouped product items
SKU	Size	Availability	Price
B301275-100mg	100mg	3	$79.90
B301275-500mg	500mg	5	$356.90
B301275-1g	1g	4	$642.90

Basic Description

Synonyms	4-Morpholinophenyl isothiocyanate \| 51317-66-9 \| 4-(4-Isothiocyanatophenyl)morpholine \| 4-Morpholinophenylisothiocyanate \| MFCD00047409 \| 4-(4-isothiocyanato-phenyl)-morpholine \| NSC13703 \| SCHEMBL20069 \| DTXSID30279681 \| 3-Chlorobiphenyl-3-carboxylicacid \| AXUXRZZYZBZQAR-UH
Specifications & Purity	≥95%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Oxazinanes
    - Subclass Morpholines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Oxazinanes
Subclass	Morpholines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylmorpholines
Alternative Parents	Dialkylarylamines Aniline and substituted anilines Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylmorpholine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Isothiocyanate - Tertiary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Dialkyl ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
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	488188749
IUPAC Name	4-(4-isothiocyanatophenyl)morpholine
INCHI	InChI=1S/C11H12N2OS/c15-9-12-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-8H2
InChIKey	AXUXRZZYZBZQAR-UHFFFAOYSA-N
Smiles	C1COCCN1C2=CC=C(C=C2)N=C=S
Isomeric SMILES	C1COCCN1C2=CC=C(C=C2)N=C=S
Molecular Weight	220.29
Reaxy-Rn	1118664
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1118664&ln=

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

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

Analytical Chart:

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3 results found

Lot Number	Certificate Type	Date	Item
B2307334	Certificate of Analysis	Nov 24, 2022	B301275
B2307335	Certificate of Analysis	Nov 24, 2022	B301275
B2307332	Certificate of Analysis	Nov 24, 2022	B301275

Chemical and Physical Properties

Molecular Weight	220.290 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	220.067 Da
Monoisotopic Mass	220.067 Da
Topological Polar Surface Area	56.900 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	239.000
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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