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2-Nitrobenzoic acid - Technical

CAT: 0926-FN172456-02Size: 2 KgDry Ice: NoHazardous: No
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CAS Number
552-16-9
Smiles
C1=CC=C (C (=C1) C (=O) O) [N+] (=O) [O-]
Molecular Formula
C7H5NO4
Molecular Weight
167.12 g/mol
Controlled
No

Chemical Information

2-Nitrobenzoic acid

2-nitrobenzoic acid is a nitrobenzoic acid carrying the nitro substituent at position 2. It is functionally related to a benzoic acid. It is a conjugate acid of a 2-nitrobenzoate.

CAS Number552-16-9
PubChem CID11087
IUPAC Name2-nitrobenzoic acid
Molecular FormulaC7H5NO4
Molecular Weight167.12
XLogP1.5
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity198
SMILES
C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
InChIKey
SLAMLWHELXOEJZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Nitrobenzoic acid
CAS: 552-16-9
CID: 11087
Formula: C7H5NO4
MW: 167.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight167.12
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass167.02185764
Monoisotopic Mass167.02185764
Topological Polar Surface Area83.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity198
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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