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4-Thiocyanato-O-cresol - 95%, high purity , CAS No.3774-53-6

COA

Grade & Purity:

≥95%

Cas Number: 3774-53-6
Molecular Weight: 165.22
PubChem CID: 220928
PubChem SID: 488188673

In stock

Item Number

T338473

Grouped product items
SKU	Size	Availability	Price
T338473-250mg	250mg	6	$237.90
T338473-1g	1g	6	$855.90
T338473-5g	5g	6	$3,847.90
T338473-25g	25g	5	$17,313.90

an intermediate in the preparation of various benzotriazoles

Basic Description

Synonyms	SCHEMBL944163 \| 4-Thiocyanato-O-cresol \| 2-methyl-4-thiocyanatophenol \| 2-methyl-4-thiocyanato-phenol \| NSC 7392 \| 4-hydroxy-3-methylphenyl thiocyanate, AldrichCPR \| NSC-4470 \| FT-0675164 \| 4-hydroxy-3-methylphenyl thiocyanate \| NSC31040 \| NSC-31040 \| WEA
Specifications & Purity	≥95%
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	4-Thiocyanato-O-cresol is an intermediate in the preparation of various benzotriazoles.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Phenols
    - Subclass Cresols

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	Cresols
Intermediate Tree Nodes	Not available
Direct Parent	Ortho cresols
Alternative Parents	Aryl thioethers Toluenes 1-hydroxy-2-unsubstituted benzenoids Thiocyanates Sulfenyl compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aryl thioether - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Sulfenyl compound - Thiocyanate - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
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	488188673
IUPAC Name	(4-hydroxy-3-methylphenyl) thiocyanate
INCHI	InChI=1S/C8H7NOS/c1-6-4-7(11-5-9)2-3-8(6)10/h2-4,10H,1H3
InChIKey	WEAMLHXSIBDPGN-UHFFFAOYSA-N
Smiles	CC1=C(C=CC(=C1)SC#N)O
Isomeric SMILES	CC1=C(C=CC(=C1)SC#N)O
PubChem CID	220928
Molecular Weight	165.22

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

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

Analytical Chart:

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8 results found

Lot Number	Certificate Type	Date	Item
E2318346	Certificate of Analysis	Apr 03, 2023	T338473
E2318336	Certificate of Analysis	Apr 03, 2023	T338473
E2318349	Certificate of Analysis	Apr 03, 2023	T338473
E2318339	Certificate of Analysis	Apr 03, 2023	T338473
E2318332	Certificate of Analysis	Apr 03, 2023	T338473
E2318545	Certificate of Analysis	Apr 03, 2023	T338473
E2318350	Certificate of Analysis	Apr 03, 2023	T338473
E2318347	Certificate of Analysis	Apr 03, 2023	T338473

Chemical and Physical Properties

Solubility	Soluble in Chloroform
Melt Point(°C)	73-75°
Molecular Weight	165.210 g/mol
XLogP3	1.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	165.025 Da
Monoisotopic Mass	165.025 Da
Topological Polar Surface Area	69.300 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	174.000
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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