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3-Bromo-4-nitrophenol

CAT: 0572-TRC-B686255-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B686255-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5470-65-5
Hazard Statement
No Data Available
Smiles
Oc1ccc(c(Br)c1)[N+](=O)[O-]
Molecular Formula
C6 H4 Br N O3
Molecular Weight
218
InChI
InChI=1S/C6H4BrNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H
Additionnal Information
IUPAC name: 3-bromo-4-nitrophenol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3-Bromo-4-nitrophenol
CAS Number5470-65-5
PubChem CID21647
IUPAC Name3-bromo-4-nitrophenol
Molecular FormulaC6H4BrNO3
Molecular Weight218.00
XLogP1.9
Topological Polar Surface Area66.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity158
SMILES
C1=CC(=C(C=C1O)Br)[N+](=O)[O-]
InChI
InChI=1S/C6H4BrNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H
InChIKey
SZYVPWPBRABKAB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromo-4-nitrophenol
CAS: 5470-65-5
CID: 21647
Formula: C6H4BrNO3
MW: 218.00
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight218.00
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass216.93746
Monoisotopic Mass216.93746
Topological Polar Surface Area66.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity158
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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