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3-Bromo-2-fluorobenzenethiol

CAT: 0926-WJB35312-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-WJB35312-01Size:100 mg
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CAS Number
871353-12-7
MDL Number
MFCD20233288
Smiles
C1=CC (=C (C (=C1) Br) F) S
Molecular Formula
C6H4BrFS
Molecular Weight
207.07 g/mol
Controlled
No

Chemical Information

3-Bromo-2-fluorobenzenethiol
CAS Number871353-12-7
PubChem CID56604628
IUPAC Name3-bromo-2-fluorobenzenethiol
Molecular FormulaC6H4BrFS
Molecular Weight207.07
XLogP2.9
Topological Polar Surface Area1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity99
SMILES
C1=CC(=C(C(=C1)Br)F)S
InChI
InChI=1S/C6H4BrFS/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
InChIKey
TVQPCUNOYOVJJP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromo-2-fluorobenzenethiol
CAS: 871353-12-7
CID: 56604628
Formula: C6H4BrFS
MW: 207.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight207.07
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass205.92011
Monoisotopic Mass205.92011
Topological Polar Surface Area1 Ų
Heavy Atom Count9
Formal Charge0
Complexity99.1
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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