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4-Chloro-3-nitrobenzoic acid

CAT: 0931-T9442-01Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T9442-01Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
96-99-1
Target
Others
Related Pathways
Others
Purity
0.999
Bioactivity
4-Chloro-3-nitrobenzoic acid is a nitric oxide scavenger and has been used to study the effects of nitric oxide on the cardiovascular system and the effects of nitric oxide on the immune system.
Smiles
OC(=O)C1=CC=C(Cl)C(=C1)[N+]([O-])=O
Molecular Formula
C7H4ClNO4
Molecular Weight
201.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-Chloro-3-nitrobenzoic acid
CAS Number96-99-1
PubChem CID7320
IUPAC Name4-chloro-3-nitrobenzoic acid
Molecular FormulaC7H4ClNO4
Molecular Weight201.56
XLogP1.8
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=C1C(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
InChIKey
DFXQXFGFOLXAPO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Chloro-3-nitrobenzoic acid
CAS: 96-99-1
CID: 7320
Formula: C7H4ClNO4
MW: 201.56
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight201.56
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass200.9828853
Monoisotopic Mass200.9828853
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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