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2-Bromo-6-chlorothioanisole

CAT: 0127-OR1096253Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
1370025-57-2
MDL Number
MFCD22056776
Smiles
C1 (cccc (c1SC) Br) Cl

Chemical Information

2-Bromo-6-chlorothioanisole
CAS Number1370025-57-2
PubChem CID74891166
IUPAC Name1-bromo-3-chloro-2-methylsulfanylbenzene
Molecular FormulaC7H6BrClS
Molecular Weight237.55
XLogP3.8
Topological Polar Surface Area25.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity110
SMILES
CSC1=C(C=CC=C1Br)Cl
InChI
InChI=1S/C7H6BrClS/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3
InChIKey
VNPSUTWCLPZYHF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Bromo-6-chlorothioanisole
CAS: 1370025-57-2
CID: 74891166
Formula: C7H6BrClS
MW: 237.55
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight237.55
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass235.90621
Monoisotopic Mass235.90621
Topological Polar Surface Area25.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity110
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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