4-Bromo-2,2-dimethyloxane

CAT: 0926-PDC43732-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-PDC43732-01Size:50 mg

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CAS Number

1339437-32-9

MDL Number

MFCD19653156

Smiles

CC1 (CC (CCO1) Br) C

Molecular Formula

C7H13BrO

Molecular Weight

193.08 g/mol

Controlled

Chemical Information

4-Bromo-2,2-dimethyloxane

CAS Number	1339437-32-9
PubChem CID	64108768
IUPAC Name	4-bromo-2,2-dimethyloxane
Molecular Formula	C7H13BrO
Molecular Weight	193.08
XLogP	2
Topological Polar Surface Area	9.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	101

SMILES

CC1(CC(CCO1)Br)C

InChI

InChI=1S/C7H13BrO/c1-7(2)5-6(8)3-4-9-7/h6H,3-5H2,1-2H3

InChIKey

NIUKLEOPCNIFFU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1339437-32-9

CID: 64108768

Formula: C7H13BrO

MW: 193.08

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	193.08
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	192.01498
Monoisotopic Mass	192.01498
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	101
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
KCA54963-01	2,2-Dimethyloxane-4-carbonitrile
RDC78689-01	2,2-Dimethyloxane-4-thiol
KHD04477-01	2,4-Dimethyloxane-4-carboxylic acid
XCA51807-01	4-Chloro-2,6-dimethyloxane
RDC86177-01	2,2-Dimethyloxane-4-sulfonyl chloride
FCA79583-01	Methyl 4-amino-2,2-dimethyloxane-4-carboxylate
TMD06485-01	4-Amino-2,2-dimethyloxane-4-carboxamide hydrochloride
BAA19308-01	4-Bromo-2,2-dimethyloxolane
WZC72665-01	6- (Bromomethyl) -2,2-dimethyloxane
DQC20029	(2R,6S) -2,6-Dimethyloxane-4-carbonitrile

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