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4-Dimethylaminophenyl isothiocyanate - ≥95%, high purity , CAS No.2131-64-8

COA

Grade & Purity:

≥95%

Cas Number: 2131-64-8
Molecular Weight: 178.26
MDL number: MFCD00041093
PubChem CID: 75047

In stock

Item Number

B301177

Grouped product items
SKU	Size	Availability	Price
B301177-500mg	500mg	3	$52.90
B301177-1g	1g	3	$90.90
B301177-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$309.90

Basic Description

Synonyms	4-(Dimethylamino)phenyl isothiocyanate \| 2131-64-8 \| 4-Isothiocyanato-N,N-dimethylaniline \| 4-(N,N-Dimethylamino)phenyl isothiocyanate \| 4-dimethylaminophenyl isothiocyanate \| p-(Dimethylamino)phenyl isothiocyanate \| Benzenamine, 4-isothiocyanato-N,N-dimethyl- \| Isothi
Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic nitrogen compounds
  - Class Organonitrogen compounds
    - Subclass Amines
      - Level5 Tertiary amines
        Level6 Tertiary alkylarylamines
        Level7 Dialkylarylamines

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Tertiary amines - Tertiary alkylarylamines
Direct Parent	Dialkylarylamines
Alternative Parents	Aniline and substituted anilines Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aniline or substituted anilines - Dialkylarylamine - Benzenoid - Monocyclic benzene moiety - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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	4-isothiocyanato-N,N-dimethylaniline
INCHI	InChI=1S/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3
InChIKey	HRDJPEMAGYHSJR-UHFFFAOYSA-N
Smiles	CN(C)C1=CC=C(C=C1)N=C=S
Isomeric SMILES	CN(C)C1=CC=C(C=C1)N=C=S
RTECS	NX8500000
Molecular Weight	178.26
Reaxy-Rn	388270
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=388270&ln=

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

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

Analytical Chart:

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6 results found

Lot Number	Certificate Type	Date	Item
D2425226	Certificate of Analysis	Apr 18, 2024	B301177
D2425227	Certificate of Analysis	Apr 18, 2024	B301177
D2425229	Certificate of Analysis	Apr 18, 2024	B301177
D2425230	Certificate of Analysis	Apr 18, 2024	B301177
D2425232	Certificate of Analysis	Apr 18, 2024	B301177
D2424172	Certificate of Analysis	Mar 08, 2024	B301177

Chemical and Physical Properties

Boil Point(°C)	151-152°/6mm
Melt Point(°C)	69-71°
Molecular Weight	178.260 g/mol
XLogP3	4.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	178.056 Da
Monoisotopic Mass	178.056 Da
Topological Polar Surface Area	47.700 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	177.000
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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