AG003I80

67531-68-4 | 3-(Ethoxycarbonyl)phenyl isocyanate

AG003I80

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CAS Number	67531-68-4
Catalog Number	AG003I80(AGN-PC-0JTE9I)
Chemical Name	3-(Ethoxycarbonyl)phenyl isocyanate
IUPAC Name	ethyl 3-isocyanatobenzoate
InChI	InChI=1S/C10H9NO3/c1-2-14-10(13)8-4-3-5-9(6-8)11-7-12/h3-6H,2H2,1H3
InChI Key	UPXGGIRFDZENRD-UHFFFAOYSA-N
MDL Number	MFCD00013865
Molecular Formula	C10H9NO3
Molecular Weight	191.1834
SMILES	O=C(C1=CC(N=C=O)=CC=C1)OCC
Synonyms	Ethyl 3-isocyanatobenzoate, 67531-68-4, 3-(ethoxycarbonyl)phenyl isocyanate, 3-(ethoxycarbonyl)phenylisocyanate, 3-Carboethoxyphenyl isocyanate, 3-Carbethoxyphenyl isocyanate, 3-Ethoxycarbonylphenyl isocyanate, UPXGGIRFDZENRD-UHFFFAOYSA-N, 3-isocyanatobenzoic acid ethyl ester, MFCD00013865, AC1LBVOK, AC1Q33WG, Ethyl 3-isocyanatobenzoate #, SCHEMBL445504, CTK5C6293, DTXSID70343451, Ethyl 3-isocyanatobenzoate, 97%, ALBB-007515, ZINC2560440, ZX-AN007037, 7934AE, SBB048852, STK504585, 3-isocyanato-benzoic acid ethyl ester, Benzoicacid,3-isocyanato-,ethyl ester, AKOS005171681, MCULE-1262857651, VZ26095, Benzoicacid, 3-isocyanato-, ethyl ester, CC-12667, 3-(Ethoxycarbonyl)phenyl isocyanate, 97%, DB-055044, TR-022686, BB 0260360, FT-0615924, R1264, ST50825317, A835793, C-08236, I01-15557, 3- PHENYLISOCYANATE, C10H9NO3, 3-(Ethoxycarbonyl)phenyl isocyanat, CID589806, Benzoic acid, 3-isocyanato-, ethyl ester (9CI),

Complexity	246
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	191.058g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	191.186g/mol
Monoisotopic Mass	191.058g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	55.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H315-H319-H331-H334-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P305+P351+P338
UN Code	UN 2206

Certificate of Analysis

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