tert-Butyl 2-Chloro-2-oxoacetate - CAS 39061-59-1

Catalog:	BB070866
Product Name:	tert-Butyl 2-Chloro-2-oxoacetate
CAS:	39061-59-1
Synonyms:	tert-butyl 2-chloro-2-oxoacetate; Acetic acid, chlorooxo-, 1,1-dimethylethyl ester; t-butyl chlorooxalate; t-butyl 2-chloro-2-oxoacetate; tert-butyl2-chloro-2-oxoacetate

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	tert-butyl 2-chloro-2-oxoacetate
Molecular Weight:	164.58
Molecular Formula:	C6H9O3Cl
Canonical SMILES:	CC(C)(C)OC(=O)C(=O)Cl
InChI:	InChI=1S/C6H9ClO3/c1-6(2,3)10-5(9)4(7)8/h1-3H3
InChI Key:	UDACWKHNECHEBB-UHFFFAOYSA-N

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	157
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.0240218
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	164.0240218
Rotatable Bond Count:	3
Topological Polar Surface Area:	43.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2