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(4-bromophenyl) (methoxymethyl) sulfane

CAT: 0127-OR1096666-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1096666-01Size:250 mg
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CAS Number
126714-65-6
Purity
97%
Smiles
S (c1ccc (cc1) Br) COC

Chemical Information

(4-Bromophenyl)(methoxymethyl)sulfane
CAS Number126714-65-6
PubChem CID11096487
IUPAC Name1-bromo-4-(methoxymethylsulfanyl)benzene
Molecular FormulaC8H9BrOS
Molecular Weight233.13
XLogP3.1
Topological Polar Surface Area34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count11
Formal Charge0
Complexity102
SMILES
COCSC1=CC=C(C=C1)Br
InChI
InChI=1S/C8H9BrOS/c1-10-6-11-8-4-2-7(9)3-5-8/h2-5H,6H2,1H3
InChIKey
ZBXYAAXRAYLIRE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-Bromophenyl)(methoxymethyl)sulfane
CAS: 126714-65-6
CID: 11096487
Formula: C8H9BrOS
MW: 233.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight233.13
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass231.95575
Monoisotopic Mass231.95575
Topological Polar Surface Area34.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity102
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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