Ethyl 2-Bromo-2-cyanoacetate - CAS 1187-46-8

Catalog:	BB004252
Product Name:	Ethyl 2-Bromo-2-cyanoacetate
CAS:	1187-46-8
Synonyms:	2-bromo-2-cyanoacetic acid ethyl ester; ethyl 2-bromo-2-cyanoacetate

Technical Data

Patents

Computed Properties

IUPAC Name:	ethyl 2-bromo-2-cyanoacetate
Description:	Ethyl 2-Bromo-2-cyanoacetate (CAS# 1187-46-8 ) is a useful research chemical.
Molecular Weight:	192.01
Molecular Formula:	C5H6BrNO2
Canonical SMILES:	CCOC(=O)C(C#N)Br
InChI:	InChI=1S/C5H6BrNO2/c1-2-9-5(8)4(6)3-7/h4H,2H2,1H3
InChI Key:	QFGBTDLJOFKSQL-UHFFFAOYSA-N
Boiling Point:	208.6 °C at 760 mmHg
Density:	1.58 g/cm³
Storage:	Inert atmosphere, 2-8 °C
LogP:	0.83658

Publication Number	Title	Priority Date
US-2012149662-A1	Heterocyclic Compounds as Janus Kinase Inhibitors	20090827
CA-1216849-A	Quinolone acids, processes for their preparation and antibacterial agents containing these compounds	19830225
EP-0117474-A1	Quinolone carboxylic acids, process for their preparation and antibacterial compositions containing them	19830225
IE-56924-B1	Quinolone carboxylic acids,processes for their preparation and antibacterial agents containing these compounds	19830225
KR-870000891-B1	Process for preparing quinolone carboxylic acid	19830225

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Complexity:	148
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	190.95819
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	190.95819
Rotatable Bond Count:	3
Topological Polar Surface Area:	50.1
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3