AG00C8MQ

Name: 3-Methylbenzyl isothiocyanate
Brand: Angene Chemical
SKU: AG00C8MQ

3696-66-0 | 3-Methylbenzyl isothiocyanate

AG00C8MQ

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CAS Number	3696-66-0
Catalog Number	AG00C8MQ(AGN-PC-0JMPUA)
Chemical Name	3-Methylbenzyl isothiocyanate
IUPAC Name	1-(isothiocyanatomethyl)-3-methylbenzene
InChI	InChI=1S/C9H9NS/c1-8-3-2-4-9(5-8)6-10-7-11/h2-5H,6H2,1H3
InChI Key	NUXFAFWRXGFTQJ-UHFFFAOYSA-N
MDL Number	MFCD00060410
Molecular Formula	C9H9NS
Molecular Weight	163.2395
SMILES	C1C(CN=C=S)=CC(C)=CC=1
Synonyms	3-Methylbenzyl isothiocyanate, 3696-66-0, 1-(Isothiocyanatomethyl)-3-methylbenzene, 3-Methylbenzylisothiocyanate, Benzene,1-(isothiocyanatomethyl)-3-methyl-, MFCD00060410, 1-(isothiocyanatomethyl)-3-methyl-benzene, 1-isothiocyanatomethyl-3-methyl-benzene, AC1L3BV7, SCHEMBL2341886, CTK4H7484, DTXSID20190457, NUXFAFWRXGFTQJ-UHFFFAOYSA-N, ZINC2528115, GEO-02500, AKOS010126920, FS-4737, 1-(Isothiocyanatomethyl)-3-methylbenzene #, DB-049045, TR-015070, FT-0634976, A823486, W-200330, I01-13720, CID138010, ZINC02528115,

Complexity	161
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	163.046g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	163.238g/mol
Monoisotopic Mass	163.046g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	44.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.8

CERTIFICATE OF ANALYSIS

Analysis Data:

Test:

Result:

Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

Date:

Reviewed by:Jessie

Date:

Angene International Limited