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m-Tolyl Isothiocyanate - >98.0%(GC), high purity , CAS No.621-30-7

COA

Grade & Purity:

≥98%(GC)

Cas Number: 621-30-7
Molecular Weight: 149.21
Beilstein Registry Number: 12865
MDL number: MFCD00004807
PubChem CID: 69304
PubChem SID: 488184283

In stock

Item Number

M158321

Grouped product items
SKU	Size	Availability	Price
M158321-1g	1g	10	$15.90
M158321-5g	5g	9	$59.90
M158321-25g	25g	3	$180.90
M158321-100g	100g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$649.90

View related series

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

Basic Description

Synonyms	FT-0615939 \| EINECS 210-677-6 \| A833597 \| m-Tolyl isothiocyanate \| Benzene, 1-isothiocyanato-3-methyl- \| InChI=1/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3 \| EN300-17835 \| J-802245 \| 3-Tolyl isothiocyanate \| isothiocyanato-3-methylbenzene \| STK399809 \| 1-Is
Specifications & Purity	≥98%(GC)
Storage Temp	Argon charged
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Toluenes
Intermediate Tree Nodes	Not available
Direct Parent	Toluenes
Alternative Parents	Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Toluene - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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	488184283
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488184283
IUPAC Name	1-isothiocyanato-3-methylbenzene
INCHI	InChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
InChIKey	BDPQUWSFKCFOST-UHFFFAOYSA-N
Smiles	CC1=CC(=CC=C1)N=C=S
Isomeric SMILES	CC1=CC(=CC=C1)N=C=S
Molecular Weight	149.21
Beilstein	12865
Reaxy-Rn	878488
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=878488&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
C23161442	Certificate of Analysis	Mar 27, 2023	M158321
C2018029	Certificate of Analysis	Jan 11, 2023	M158321
D2320166	Certificate of Analysis	Jan 11, 2023	M158321
L2219125	Certificate of Analysis	Dec 23, 2022	M158321

Chemical and Physical Properties

Sensitivity	Moisture sensitive
Refractive Index	1.63
Flash Point(°F)	105°C
Flash Point(°C)	105°C
Boil Point(°C)	240°C
Molecular Weight	149.210 g/mol
XLogP3	4.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	149.03 Da
Monoisotopic Mass	149.03 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	149.000
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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