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2-Bromo-4-nitrobenzoic Acid

CAT: 0572-TRC-B686215-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B686215-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16426-64-5
Hazard Statement
No Data Available
Smiles
OC(=O)c1ccc(cc1Br)[N+](=O)[O-]
Molecular Formula
C7 H4 Br N O4
Molecular Weight
246.02
InChI
InChI=1S/C7H4BrNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
Additionnal Information
IUPAC name: 2-bromo-4-nitrobenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Bromo-4-nitrobenzoic acid
CAS Number16426-64-5
PubChem CID313534
IUPAC Name2-bromo-4-nitrobenzoic acid
Molecular FormulaC7H4BrNO4
Molecular Weight246.01
XLogP2.1
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity227
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Br)C(=O)O
InChI
InChI=1S/C7H4BrNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey
CEXGTXNIIFSPSF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Bromo-4-nitrobenzoic acid
CAS: 16426-64-5
CID: 313534
Formula: C7H4BrNO4
MW: 246.01
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight246.01
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass244.93237
Monoisotopic Mass244.93237
Topological Polar Surface Area83.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity227
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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