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4-Methoxy-2-Methylphenyl Isothiocyanate - 95%, high purity , CAS No.40046-28-4

COA

Grade & Purity:

≥95%

Cas Number: 40046-28-4
Molecular Weight: 179.24
MDL number: MFCD00060368
PubChem CID: 142405
PubChem SID: 488188140

In stock

Item Number

B301234

Grouped product items
SKU	Size	Availability	Price	Qty
B301234-1g	1g	3	$103.90
B301234-5g	5g	5	$344.90

Discover 4-Methoxy-2-Methylphenyl Isothiocyanate by Aladdin Scientific in 95% for only $103.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	4-Methoxy-2-methylphenyl isothiocyanate \| 40046-28-4 \| 1-Isothiocyanato-4-methoxy-2-methylbenzene \| Benzene,1-isothiocyanato-4-methoxy-2-methyl- \| 1-isothiocyanato-4-methoxy-2-methyl-benzene \| MFCD00060368 \| 4-Methoxy-2-methylphenyl isothiocyanate, \| Benzene, 1-isothio
Specifications & Purity	≥95%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Aniline and substituted anilines
Intermediate Tree Nodes	Not available
Direct Parent	Methoxyanilines
Alternative Parents	Phenoxy compounds Methoxybenzenes Anisoles Toluenes Alkyl aryl ethers Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Toluene - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy 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	488188140
IUPAC Name	1-isothiocyanato-4-methoxy-2-methylbenzene
INCHI	InChI=1S/C9H9NOS/c1-7-5-8(11-2)3-4-9(7)10-6-12/h3-5H,1-2H3
InChIKey	CXIJSTYYDYSTCX-UHFFFAOYSA-N
Smiles	CC1=C(C=CC(=C1)OC)N=C=S
Isomeric SMILES	CC1=C(C=CC(=C1)OC)N=C=S
Molecular Weight	179.24
Reaxy-Rn	11406538
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11406538&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.

5 results found

Lot Number	Certificate Type	Date	Item
H2125066	Certificate of Analysis	Jun 11, 2024	B301234
E2318297	Certificate of Analysis	Apr 10, 2023	B301234
E2318294	Certificate of Analysis	Apr 10, 2023	B301234
E2318302	Certificate of Analysis	Apr 10, 2023	B301234
E2318301	Certificate of Analysis	Apr 10, 2023	B301234

Chemical and Physical Properties

Boil Point(°C)	111°/1mm
Molecular Weight	179.240 g/mol
XLogP3	3.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	179.04 Da
Monoisotopic Mass	179.04 Da
Topological Polar Surface Area	53.700 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	189.000
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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