2-Chloro-2-phenylacetamide - CAS 7462-76-2

Catalog:	BB073053
Product Name:	2-Chloro-2-phenylacetamide
CAS:	7462-76-2
Synonyms:	2-chloro-2-phenylacetamide; phenylchloroacetamide; 2-chloro-2-phenyl acetamide; benzeneacetamide, alpha-chloro-

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2-chloro-2-phenylacetamide
Description:	2-Chloro-2-phenylacetamide (cas# 7462-76-2) is a useful reagent in the prospective computational design and in vitro bioanalytical test of new chemical entities as potential selective cypa lyase inhibitors.
Molecular Weight:	169.6
Molecular Formula:	C8H8NOCl
Canonical SMILES:	C1=CC=C(C=C1)C(C(=O)N)Cl
InChI:	InChI=1S/C8H8ClNO/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11)
InChI Key:	FJEOFVLOXGUWBH-UHFFFAOYSA-N
References:	Gumede, N. J., et al. Bioorg. Chem., 94, 103462 (2020).

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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:	143
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	169.0294416
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	169.0294416
Rotatable Bond Count:	2
Topological Polar Surface Area:	43.1Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5