Methyl 3-Bromobutanoate - CAS 21249-59-2

Catalog:	BB016728
Product Name:	Methyl 3-Bromobutanoate
CAS:	21249-59-2
Synonyms:	3-bromobutanoic acid methyl ester; methyl 3-bromobutanoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-bromobutanoate
Description:	Methyl 3-Bromobutanoate (CAS# 21249-59-2 ) is a useful research chemical.
Molecular Weight:	181.03
Molecular Formula:	C5H9BrO2
Canonical SMILES:	CC(CC(=O)OC)Br
InChI:	InChI=1S/C5H9BrO2/c1-4(6)3-5(7)8-2/h4H,3H2,1-2H3
InChI Key:	WJYBMWHJTZBYSO-UHFFFAOYSA-N
Boiling Point:	149.9 °C at 760 mmHg
Density:	1.413 g/cm³
LogP:	1.33290

Publication Number	Title	Priority Date
JP-2021001328-A	Thermoplastic resin, optical film made of it, diol compound, diester compound	20190624
WO-2020262337-A1	Thermoplastic resin, optical film made therefrom, diol compound, diester compound	20190624
JP-2020176254-A	Photopolymerizable composition, coating film containing the photopolymerizable composition, and curing method thereof	20190415
WO-2020213442-A1	Photopolymerizable composition, coating film containing said photopolymerizable composition, and curing method therefor	20190415
JP-2020172599-A	A photoradical polymerizable composition containing a photoradical curing oxygen inhibition reducing agent, a photoradical curing oxygen inhibition reducing agent, a coating film containing a photoradical curing oxygen inhibition reducing agent, and a curing method thereof.	20190411

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Complexity:	82.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.97859
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	179.97859
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2