AG003QDN

5100-36-7 | Ethyl 6-isocyanatohexanoate

AG003QDN

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CAS Number	5100-36-7
Catalog Number	AG003QDN(AGN-PC-0KUJ5P)
Chemical Name	Ethyl 6-isocyanatohexanoate
IUPAC Name	ethyl 6-isocyanatohexanoate
InChI	InChI=1S/C9H15NO3/c1-2-13-9(12)6-4-3-5-7-10-8-11/h2-7H2,1H3
InChI Key	ZCLBSYCOBSMTMV-UHFFFAOYSA-N
MDL Number	MFCD00078410
Molecular Formula	C9H15NO3
Molecular Weight	185.2203
SMILES	N(=C=O)CCCCCC(=O)OCC
Synonyms	Ethyl 6-isocyanatohexanoate, 5100-36-7, Ethyl6-isocyanatohexanoate, ZCLBSYCOBSMTMV-UHFFFAOYSA-N, 6-isocyanato-hexanoic acid ethyl ester, ACMC-20akxx, AC1MQ3ZX, ethyl 6-isocyanatocaproate, AC1Q34S0, SCHEMBL1201485, CTK4J3476, DTXSID20392535, Ethyl 6-isocyanatohexanoate, 98%, ZINC2555334, 6-isocyanatohexanoic acid ethyl ester, MFCD00078410, ACM5100367, MCULE-6504190833, VZ32165, BP-13247, CC-28080, OR322343, DB-051877, TC-166812, FT-0626147, A828390, C-07364, I14-108634, ZINC02555334, CID3445675,

Complexity	185
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	185.105g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	185.223g/mol
Monoisotopic Mass	185.105g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	55.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H312-H319-H332
Packing Group	\N
Precautionary statements	P280-P305+P351+P338
UN Code	\N

Certificate of Analysis

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