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2-Nitrodibenzothiophene

CAT: 0572-TRC-N495835-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-N495835-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6639-36-7
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
[O-][N+](=O)c1ccc2sc3ccccc3c2c1
Molecular Formula
C12 H7 N O2 S
Molecular Weight
229.25
InChI
InChI=1S/C12H7NO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H
Additionnal Information
IUPAC name: 2-nitrodibenzothiophene
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Nitrodibenzothiophene
CAS Number6639-36-7
PubChem CID95072
IUPAC Name2-nitrodibenzothiophene
Molecular FormulaC12H7NO2S
Molecular Weight229.26
XLogP4.2
Topological Polar Surface Area74.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count16
Formal Charge0
Complexity291
SMILES
C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H7NO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H
InChIKey
GXLYVLHWXVRVKI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Nitrodibenzothiophene
CAS: 6639-36-7
CID: 95072
Formula: C12H7NO2S
MW: 229.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight229.26
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass229.01974964
Monoisotopic Mass229.01974964
Topological Polar Surface Area74.1 Ų
Heavy Atom Count16
Formal Charge0
Complexity291
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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