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3,5-Dimethoxyphenyl isothiocyanate - ≧95%, high purity , CAS No.104968-58-3

COA

Grade & Purity:

≥95%

Cas Number: 104968-58-3
Molecular Weight: 195.24
Beilstein Registry Number: 3258656
MDL number: MFCD00041077
PubChem CID: 145422
PubChem SID: 488188184

In stock

Item Number

B301109

Grouped product items
SKU	Size	Availability	Price
B301109-1g	1g	5	$103.90
B301109-5g	5g	2	$330.90
B301109-25g	25g	1	$1,133.90

Basic Description

Synonyms	3,5-Dimethoxyphenyl isothiocyanate \| 104968-58-3 \| 1-Isothiocyanato-3,5-dimethoxybenzene \| Benzene,1-isothiocyanato-3,5-dimethoxy- \| MFCD00041077 \| 1-isothiocyanato-3,5-dimethoxy-benzene \| SCHEMBL1021008 \| 3,5 dimethoxyphenylisothiocyanate \| 3,5-dimethoxyphenylisothiocya
Specifications & Purity	≥95%
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

Names and Identifiers

Pubchem Sid	488188184
IUPAC Name	1-isothiocyanato-3,5-dimethoxybenzene
INCHI	InChI=1S/C9H9NO2S/c1-11-8-3-7(10-6-13)4-9(5-8)12-2/h3-5H,1-2H3
InChIKey	FKUHOOASBHTEQY-UHFFFAOYSA-N
Smiles	COC1=CC(=CC(=C1)N=C=S)OC
Isomeric SMILES	COC1=CC(=CC(=C1)N=C=S)OC
Molecular Weight	195.24
Beilstein	3258656
Reaxy-Rn	3258656
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3258656&ln=

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

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

Analytical Chart:

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9 results found

Lot Number	Certificate Type	Date	Item
I2321066	Certificate of Analysis	Sep 01, 2023	B301109
I2321057	Certificate of Analysis	Sep 01, 2023	B301109
I2321064	Certificate of Analysis	Sep 01, 2023	B301109
I2321063	Certificate of Analysis	Sep 01, 2023	B301109
I2321059	Certificate of Analysis	Sep 01, 2023	B301109
I2321061	Certificate of Analysis	Sep 01, 2023	B301109
C2317820	Certificate of Analysis	Feb 25, 2023	B301109
F2328110	Certificate of Analysis	Feb 25, 2023	B301109
B2321364	Certificate of Analysis	Feb 25, 2023	B301109

Chemical and Physical Properties

Sensitivity	Moisture sensitive
Boil Point(°C)	130-132°/3mm Hg
Melt Point(°C)	49-52℃
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	192.000
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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