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5-Bromo-2-methoxythioanisole

CAT: 0127-OR1049177-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1049177-01Size:100 mg
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CAS Number
66623-79-8
MDL Number
MFCD22488925
Purity
95%
Smiles
COC1=C(SC)C=C(Br)C=C1

Chemical Information

5-Bromo-2-methoxythioanisole
CAS Number66623-79-8
PubChem CID11831323
IUPAC Name4-bromo-1-methoxy-2-methylsulfanylbenzene
Molecular FormulaC8H9BrOS
Molecular Weight233.13
XLogP3.1
Topological Polar Surface Area34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity121
SMILES
COC1=C(C=C(C=C1)Br)SC
InChI
InChI=1S/C8H9BrOS/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,1-2H3
InChIKey
ADJYZINEAMDEFL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Bromo-2-methoxythioanisole
CAS: 66623-79-8
CID: 11831323
Formula: C8H9BrOS
MW: 233.13
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight233.13
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass231.95575
Monoisotopic Mass231.95575
Topological Polar Surface Area34.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity121
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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