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3-Methoxyphenyl isothiocyanate - 98%, high purity , CAS No.3125-64-2

COA

Grade & Purity:

≥98%

Cas Number: 3125-64-2
Molecular Weight: 165.22
Beilstein Registry Number: 775987
MDL number: MFCD00040335
PubChem CID: 137832
PubChem SID: 504757135

In stock

Item Number

M140584

Grouped product items
SKU	Size	Availability	Price
M140584-1g	1g	3	$10.90
M140584-5g	5g	1	$39.90
M140584-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$141.90

Basic Description

Synonyms	J-802116 \| HMS1782D20 \| 1-Isothiocyanato-3-methoxybenzene # \| SY009412 \| STK397327 \| 3-Methoxyphenyl isothiocyanate \| 3-methoxy-phenyl isothiocyanate \| D95713 \| SCHEMBL23558 \| 3-Methoxyphenyl isothiocyanate, 98% \| m-Anisyl isothiocyanate \| A820771 \| 1-iso
Specifications & Purity	≥98%
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 Alkyl aryl ethers Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Isothiocyanate - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - 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	504757135
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504757135
IUPAC Name	1-isothiocyanato-3-methoxybenzene
INCHI	InChI=1S/C8H7NOS/c1-10-8-4-2-3-7(5-8)9-6-11/h2-5H,1H3
InChIKey	WHBYCPUKGYEYFU-UHFFFAOYSA-N
Smiles	COC1=CC=CC(=C1)N=C=S
Isomeric SMILES	COC1=CC=CC(=C1)N=C=S
WGK Germany	3
Molecular Weight	165.22
Beilstein	775987
Reaxy-Rn	775987
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=775987&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.

4 results found

Lot Number	Certificate Type	Date	Item
F2121231	Certificate of Analysis	Apr 02, 2025	M140584
F2121232	Certificate of Analysis	Apr 02, 2025	M140584
F2121236	Certificate of Analysis	Apr 02, 2025	M140584
F2412035	Certificate of Analysis	May 25, 2021	M140584

Chemical and Physical Properties

Sensitivity	Moisture Sensitive
Refractive Index	1.639
Flash Point(°F)	>230°F
Flash Point(°C)	>110℃
Boil Point(°C)	133-134℃/10mmHg
Molecular Weight	165.210 g/mol
XLogP3	3.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	165.025 Da
Monoisotopic Mass	165.025 Da
Topological Polar Surface Area	53.700 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	165.000
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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