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2,4-Dimethoxyphenyl isothiocyanate - 98%, high purity , CAS No.33904-03-9

COA

Grade & Purity:

≥98%

Cas Number: 33904-03-9
Molecular Weight: 195.24
Beilstein Registry Number: 2723226
MDL number: MFCD00041058
PubChem CID: 2736202
PubChem SID: 504761295

In stock

Item Number

D140551

Grouped product items
SKU	Size	Availability	Price
D140551-1g	1g	1	$22.90
D140551-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$87.90
D140551-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$337.90

View related series

Non heterocyclic block (8163) Sulfur containing compounds (986)

Basic Description

Synonyms	Isothiocyanic Acid 2,4-Dimethoxyphenyl Ester \| DTXSID80371200 \| MFCD00041058 \| 1-isothiocyanato-2.4-dimethoxybenzene \| STK397871 \| AKOS000212353 \| D90352 \| 2,4-Dimethoxyphenyl isothiocyanate \| D4943 \| 1-isothiocyanato-2,4-dimethoxybenzene \| 1-isothiocyana
Specifications & Purity	≥98%
Storage Temp	Argon charged
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Methoxybenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Dimethoxybenzenes
Alternative Parents	Methoxyanilines Phenoxy compounds Anisoles Alkyl aryl ethers Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	M-dimethoxybenzene - Dimethoxybenzene - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	504761295
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504761295
IUPAC Name	1-isothiocyanato-2,4-dimethoxybenzene
INCHI	InChI=1S/C9H9NO2S/c1-11-7-3-4-8(10-6-13)9(5-7)12-2/h3-5H,1-2H3
InChIKey	CNXSCEPTSXPBTP-UHFFFAOYSA-N
Smiles	COC1=CC(=C(C=C1)N=C=S)OC
Isomeric SMILES	COC1=CC(=C(C=C1)N=C=S)OC
Molecular Weight	195.24
Beilstein	2723226
Reaxy-Rn	2723226
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2723226&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.

2 results found

Lot Number	Certificate Type	Date	Item
G2121232	Certificate of Analysis	May 13, 2025	D140551
E1702030	Certificate of Analysis	Jan 20, 2025	D140551

Chemical and Physical Properties

Sensitivity	Moisture Sensitive
Flash Point(°F)	>230°F
Flash Point(°C)	>110℃
Boil Point(°C)	166-167℃/6mmHg
Melt Point(°C)	51-53℃
Molecular Weight	195.240 g/mol
XLogP3	3.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	195.035 Da
Monoisotopic Mass	195.035 Da
Topological Polar Surface Area	62.900 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	204.000
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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