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2-Chloro-6-nitrobenzenethiol

CAT: 0127-OR1060227-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1060227-01Size:100 mg
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CAS Number
14371-77-8
MDL Number
MFCD22481466
Purity
98%
Smiles
SC1=C([N+]([O-])=O)C=CC=C1Cl

Chemical Information

2-Chloro-6-nitro-benzenethiol
CAS Number14371-77-8
PubChem CID11183106
IUPAC Name2-chloro-6-nitrobenzenethiol
Molecular FormulaC6H4ClNO2S
Molecular Weight189.62
XLogP2.6
Topological Polar Surface Area46.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity161
SMILES
C1=CC(=C(C(=C1)Cl)S)[N+](=O)[O-]
InChI
InChI=1S/C6H4ClNO2S/c7-4-2-1-3-5(6(4)11)8(9)10/h1-3,11H
InChIKey
CKVPGKFNEHLOFL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloro-6-nitro-benzenethiol
CAS: 14371-77-8
CID: 11183106
Formula: C6H4ClNO2S
MW: 189.62
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight189.62
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass188.9651272
Monoisotopic Mass188.9651272
Topological Polar Surface Area46.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity161
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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