1-chloroethyl acetate - CAS 5912-58-3

Catalog:	BB055648
Product Name:	1-chloroethyl acetate
CAS:	5912-58-3
Synonyms:	1-Chloroethyl acetate; 1-Chloroethanol acetate; Ethanol, 1-chloro-, acetate; a-Chloroethyl acetate; acetic acid 1-chloroethyl ester; acetic acid 1-chloro-ethyl ester; alpha-chloroethyl acetate; 1-Chloroethylacetate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-chloroethyl acetate
Description:	1-chloroethyl acetate (cas# 5912-58-3) is a useful research chemical.
Molecular Weight:	122.55
Molecular Formula:	C4H7O2Cl
Canonical SMILES:	CC(OC(=O)C)Cl
InChI:	InChI=1S/C4H7ClO2/c1-3(5)7-4(2)6/h3H,1-2H3
InChI Key:	CGKKDGMMKSOGLM-UHFFFAOYSA-N
Solubility:	Chloroform (Sparingly), Methanol (Slightly)
Appearance:	Brown Oil
Storage:	Hygroscopic, Refrigerator, under inert atmosphere

Publication Number	Title	Priority Date
CN-112194581-A	Preparation method of flurbiprofen axetil	20200915
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US-2020331896-A1	Compounds and methods for the treatment of ocular disorders	20190418
WO-2020212755-A1	Compounds and methods for the treatment of ocular disorders	20190418

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	72.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	122.0134572
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	122.0134572
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2