Methyl 4-(2-Chloroethyl)-α,α-dimethylbenzeneacetate - CAS 1181267-33-3

Name: Methyl 4-(2-Chloroethyl)-α,α-dimethylbenzeneacetate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB056585
Product Name:	Methyl 4-(2-Chloroethyl)-α,α-dimethylbenzeneacetate
CAS:	1181267-33-3
Synonyms:	methyl 2-(4-(2-chloroethyl)phenyl)-2-methylpropanoate; methyl 2-[4-(2-chloroethyl)phenyl]-2-methylpropanoate

Technical Data

IUPAC Name:	methyl 2-[4-(2-chloroethyl)phenyl]-2-methylpropanoate
Description:	Methyl 4-(2-Chloroethyl)-α,α-dimethylbenzeneacetate can be used to prepare Bilastine, an antihistamine agent.
Molecular Weight:	240.73
Molecular Formula:	C13H17ClO2
Canonical SMILES:	CC(C)(C1=CC=C(C=C1)CCCl)C(=O)OC
InChI:	InChI=1S/C13H17ClO2/c1-13(2,12(15)16-3)11-6-4-10(5-7-11)8-9-14/h4-7H,8-9H2,1-3H3
InChI Key:	VZPVSMUUBFOTAV-UHFFFAOYSA-N
References:	Hernandez Herrero, G, et.al. WIPO WO2020020873 A1, (2020); Kommera, R., et.al. Lett. Org. Chem., 15, 10, 815-821, (2018).

Complexity:	230
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	240.0917075
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	240.0917075
Rotatable Bond Count:	5
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5