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3-Acetyl-5-nitrobenzoic acid

CAT: 0127-OR1069990-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1069990-01Size:100 mg
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CAS Number
717-75-9
MDL Number
MFCD08361661
Purity
97%
Smiles
O=C(O)C1=CC([N+]([O-])=O)=CC(C(C)=O)=C1

Chemical Information

3-Acetyl-5-nitrobenzoic acid
CAS Number717-75-9
PubChem CID17750901
IUPAC Name3-acetyl-5-nitrobenzoic acid
Molecular FormulaC9H7NO5
Molecular Weight209.16
XLogP1
Topological Polar Surface Area100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity295
SMILES
CC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C9H7NO5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4H,1H3,(H,12,13)
InChIKey
HJPFKIQNBJVASL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Acetyl-5-nitrobenzoic acid
CAS: 717-75-9
CID: 17750901
Formula: C9H7NO5
MW: 209.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight209.16
XLogP31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass209.03242232
Monoisotopic Mass209.03242232
Topological Polar Surface Area100 Ų
Heavy Atom Count15
Formal Charge0
Complexity295
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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