AG003JQV

61924-25-2 | 3-Methylbenzyl Isocyanate

AG003JQV

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CAS Number	61924-25-2
Catalog Number	AG003JQV(AGN-PC-0KK611)
Chemical Name	3-Methylbenzyl Isocyanate
IUPAC Name	1-(isocyanatomethyl)-3-methylbenzene
InChI	InChI=1S/C9H9NO/c1-8-3-2-4-9(5-8)6-10-7-11/h2-5H,6H2,1H3
InChI Key	JCUQBSLBFAVVOS-UHFFFAOYSA-N
MDL Number	MFCD00673059
Molecular Formula	C9H9NO
Molecular Weight	147.1739
SMILES	CC1=CC(CN=C=O)=CC=C1
Synonyms	3-Methylbenzyl isocyanate, 61924-25-2, 1-(isocyanatomethyl)-3-methylbenzene, 3-Methbenzyl isocyanate, Benzene, 1-(isocyanatomethyl)-3-methyl-, m-Xylylisocyanat, AC1MBYRN, ACMC-20an0c, AC1Q2INV, 3-Methyl-Benzyl Isocyanate, KSC494C3J, SCHEMBL1023733, (3-methylphenyl)methanisocyanate, 3-Methylbenzyl isocyanate, 98%, CTK3J4134, DTXSID40369885, JCUQBSLBFAVVOS-UHFFFAOYSA-N, 1-isocyanatomethyl-3-methyl-benzene, ZINC2568121, GEO-01778, MFCD00673059, AKOS005257651, QC-4242, VZ27001, CJ-09840, AB0010759, RT-001890, A8574, FT-0640794, ST50824074, I01-8865, W-200461, 3-methylbenzylisocyanate, C9H9NO, ZINC02568121, CID2733387,

Complexity	161
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	147.068g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	147.177g/mol
Monoisotopic Mass	147.068g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	29.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H312-H319-H332-H334
Packing Group	Ⅲ
Precautionary statements	P261-P280-P305+P351+P338-P342+P311
UN Code	UN 2206

Certificate of Analysis

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