AG002KUY

21055-37-8 | Acetic acid, 2-isothiocyanato-, methyl ester

AG002KUY

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CAS Number	21055-37-8
Catalog Number	AG002KUY(AGN-PC-0JMRKM)
Chemical Name	Acetic acid, 2-isothiocyanato-, methyl ester
IUPAC Name	methyl 2-isothiocyanatoacetate
InChI	InChI=1S/C4H5NO2S/c1-7-4(6)2-5-3-8/h2H2,1H3
InChI Key	GOWGDPFDGIPFIK-UHFFFAOYSA-N
MDL Number	MFCD00041119
Molecular Formula	C4H5NO2S
Molecular Weight	131.1530
NSC Number	218418
SMILES	COC(CN=C=S)=O
Synonyms	Methyl 2-isothiocyanatoacetate, 21055-37-8, Methyl isothiocyanatoacetate, GOWGDPFDGIPFIK-UHFFFAOYSA-N, MFCD00041119, 2-isothiocyanatoacetic acid methyl ester, Acetic acid, isothiocyanato-, methyl ester, METHYL2-ISOTHIOCYANATOACETATE, ACMC-20akih, AC1L3HPQ, Propargyl benzene sulphonate, methyl-2-isothiocyanatoacetate, Methyl isothiocyanatoacetate #, SCHEMBL544155, AC1Q445G, methyl 2-isothiocyanatoethanoate, CTK4E5777, DTXSID30175275, Methyl N-(thioxomethylene)glycinate, ZINC1755266, 7159AD, NSC218418, isothiocyanatoacetic acid methyl ester, AKOS000212196, FS-3853, NSC-218418, DA-08275, 2-(Isothiocyanato)acetic acid methyl ester, Acetic acid,2-isothiocyanato-,methyl ester, TR-009895, Acetic acid,2-isothiocyanato-, methyl ester, FT-0612725, Acetic acid, 2-isothiocyanato-, methyl ester, EN300-15215, Y-8839, A815101, I09-2836, J-802237, C4H5NO2S, methyl 2-isothiocyanato acetate, CID140795, ACN-053328,

Complexity	128
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	131.004g/mol
Formal Charge	0
Heavy Atom Count	8
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	131.149g/mol
Monoisotopic Mass	131.004g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	70.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	8(6.1)
Hazard statements	H302-H312-H314-H332
Packing Group	Ⅲ
Precautionary statements	P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501
UN Code	UN 2922

Certificate of Analysis

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