4-Bromobutyl acetate

CAT: 0024-sc-232505Size: 10 gDry Ice: NoHazardous: No

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CAT#:0024-sc-232505Size:10 g

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CAS Number

4753-59-7

Chemical Information

1-Butanol, 4-bromo-, 1-acetate

CAS Number	4753-59-7
PubChem CID	78491
IUPAC Name	4-bromobutyl acetate
Molecular Formula	C6H11BrO2
Molecular Weight	195.05
XLogP	2
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	9
Formal Charge	0
Complexity	83

SMILES

CC(=O)OCCCCBr

InChI

InChI=1S/C6H11BrO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3

InChIKey

UOABIRUEGSGTSA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4753-59-7

CID: 78491

Formula: C6H11BrO2

MW: 195.05

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	195.05
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	193.99424
Monoisotopic Mass	193.99424
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	83.1
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-290097	(4-Bromobutyl) cyclohexane
sc-290097A	(4-Bromobutyl) cyclohexane
sc-232506	(4-Bromobutyl) triphenylphosphonium bromide
sc-226548A	4-Bromobutyl phenyl ether
sc-226548	4-Bromobutyl phenyl ether
sc-250430	N- (4-Bromobutyl) phthalimide
sc-233986	Benzyl 4-bromobutyl ether
sc-486040	2- (4-Bromobutyl) -1,3-dioxolane
sc-346586A	(3-bromobutyl) benzene
sc-346586	(3-bromobutyl) benzene

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