Ethyl 2-Bromo-3-phenylpropionate - CAS 39149-82-1

Catalog:	BB023859
Product Name:	Ethyl 2-Bromo-3-phenylpropionate
CAS:	39149-82-1
Synonyms:	2-bromo-3-phenylpropanoic acid ethyl ester; ethyl 2-bromo-3-phenylpropanoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 2-bromo-3-phenylpropanoate
Description:	Ethyl 2-Bromo-3-phenylpropionate (CAS# 39149-82-1) is a compound useful in organic synthesis.
Molecular Weight:	257.12
Molecular Formula:	C11H13BrO2
Canonical SMILES:	CCOC(=O)C(CC1=CC=CC=C1)Br
InChI:	InChI=1S/C11H13BrO2/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChI Key:	MVCUFNYFDQMSTE-UHFFFAOYSA-N
Boiling Point:	115-117 °C (2 mmHg)
MDL:	MFCD01910053
LogP:	2.55570

Publication Number	Title	Priority Date
CA-3075812-A1	Antiviral compounds	20171005
WO-2019068841-A1	ANTIVIRAL COMPOUNDS	20171005
EP-3692035-A1	Antiviral compounds	20171005
US-2020239446-A1	Antiviral compounds	20171005
EP-3380970-A1	Novel azole derivatives as apelin receptor agonist	20151124

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	176
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	256.00989
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	256.00989
Rotatable Bond Count:	5
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5