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α-Bromo-γ-valerolactone, mixture of cis and trans

α-Bromo-γ-valerolactone, mixture of cis and trans - CAS 25966-39-6

Catalog:	BB019085
Product Name:	α-Bromo-γ-valerolactone, mixture of cis and trans
CAS:	25966-39-6
Synonyms:	3-bromo-5-methyloxolan-2-one

Technical Data

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Computed Properties

IUPAC Name:	3-bromo-5-methyloxolan-2-one
Description:	α-Bromo-γ-valerolactone, mixture of cis and trans (CAS# 25966-39-6) is a useful research chemical compound.
Molecular Weight:	179.01
Molecular Formula:	C5H7BrO2
Canonical SMILES:	CC1CC(C(=O)O1)Br
InChI:	InChI=1S/C5H7BrO2/c1-3-2-4(6)5(7)8-3/h3-4H,2H2,1H3
InChI Key:	FLOKBGAYTGLYGR-UHFFFAOYSA-N
Boiling Point:	254.1 °C at 760 mmHg
Density:	1.627 g/mL at 25 °C (lit.)
Appearance:	Colorless to yellow liquid
MDL:	MFCD00005388
LogP:	1.08530

Publication Number	Title	Priority Date
US-2020235420-A1	Lithium fluoride-based and related cathode compositions and batteries comprising the same	20190118
AU-2014211580-A1	Pyridine derivatives as soft ROCK inhibitors	20130129
AU-2014211580-B2	Pyridine derivatives as soft ROCK inhibitors	20130129
CA-2898674-A1	Pyridine derivatives as soft rock inhibitors	20130129
CN-105026387-A	Pyridine derivatives as soft rock inhibitors	20130129

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P261, P264, P271, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	113
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.96294
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	177.96294
Rotatable Bond Count:	0
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5