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3-Fluoro-5-nitrobenzoic acid

CAT: 0931-Fr213021-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr213021-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14027-75-9
Bioactivity
3-Fluoro-5-nitrobenzoic acid, with CAS No. 14027-75-9, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. 3-Fluoro-5-nitrobenzoic acid provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
OC(=O)C1=CC(F)=CC(=C1)[N+]([O-])=O
Molecular Formula
C7H4FNO4
Molecular Weight
185.11
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Fluoro-5-nitrobenzoic acid
CAS Number14027-75-9
PubChem CID2759047
IUPAC Name3-fluoro-5-nitrobenzoic acid
Molecular FormulaC7H4FNO4
Molecular Weight185.11
XLogP1.8
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity227
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])F)C(=O)O
InChI
InChI=1S/C7H4FNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
InChIKey
VIPUIECMSDQUIK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Fluoro-5-nitrobenzoic acid
CAS: 14027-75-9
CID: 2759047
Formula: C7H4FNO4
MW: 185.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight185.11
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass185.01243577
Monoisotopic Mass185.01243577
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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