2- (Bromomethyl) -1,4-dioxane

CAT: 0926-PDC05838-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-PDC05838-01Size:50 mg

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CAS Number

1339058-38-6

MDL Number

MFCD17225099

Smiles

C1COC (CO1) CBr

Molecular Formula

C5H9BrO2

Molecular Weight

181.03 g/mol

Controlled

Chemical Information

2-(Bromomethyl)-1,4-dioxane

CAS Number	1339058-38-6
PubChem CID	19894303
IUPAC Name	2-(bromomethyl)-1,4-dioxane
Molecular Formula	C5H9BrO2
Molecular Weight	181.03
XLogP	0.5
Topological Polar Surface Area	18.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	8
Formal Charge	0
Complexity	67

SMILES

C1COC(CO1)CBr

InChI

InChI=1S/C5H9BrO2/c6-3-5-4-7-1-2-8-5/h5H,1-4H2

InChIKey

YTHQREFZXMNKRR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1339058-38-6

CID: 19894303

Formula: C5H9BrO2

MW: 181.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	181.03
XLogP3	0.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	179.97859
Monoisotopic Mass	179.97859
Topological Polar Surface Area	18.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	67.4
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
GBA10039-01	4- (Bromomethyl) -1,3-dioxane
FAA69563-01	2- (Bromomethyl) -1,3-dioxane
LCA72899-01	5- (Bromomethyl) -1,3-dioxane
LEA93494-01	5- (Bromomethyl) -2,2-dimethyl-1,3-dioxane
FD40714-01	1,4-Dioxane-2,5-dione
PCA17917-01	2- (iodomethyl) -1,4-dioxane
XTB81258-01	1,4-Dioxane-2-carbohydrazide
FB157074-01	2- (2-Bromoethyl) -1,3-dioxane
DAA01338-01	1- (Bromomethyl) -2,4-dinitrobenzene
GAA45540-01	4- (bromomethyl) -1,2-oxazole

Catalog	Name
TRC-B685645-1G	2-Bromomethyl-1,4-dioxane
414077-01	2- (Bromomethyl) -1,3-dioxane
TRC-B699855-1G	2-(Bromomethyl)-1,3-dioxane
JH612374	5- (Bromomethyl) -2,2-dimethyl-1,3-dioxane
OR1062450-01	5,5-Bis (bromomethyl) -2-phenyl-1,3-dioxane
OR1011756-01	5,5-Bis (Bromomethyl) -2,2-Dimethyl-1,3-Dioxane
408347-01	1- (Bromomethyl) -4-methanesulfonylbenzene
57825-30-6	1- (bromomethyl) -4-ethylbenzene
RG-E242628-01	1- (bromomethyl) -4-chlorobenzene
OR1065416-01	1- (Bromomethyl) -4-methoxycyclohexane