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Basic Description
| Synonyms | 3215-92-7 | 4-(2-nitrophenyl)benzoic Acid | 2'-Nitro-[1,1'-biphenyl]-4-carboxylic acid | 2'-nitro-4-biphenylcarboxylic acid | 2'-nitrobiphenyl-4-carboxylic acid | 2'-Nitro-[1,1'-biphenyl]-4-carboxylicacid | SCHEMBL2349847 | DTXSID50441469 | XKGFCCZEXVIRQH-UHFFFAOYSA-N | 2' |
|---|---|
| Specifications & Purity | ≥96% |
| Storage Temp | Room temperature |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Benzenoids
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Class
Benzene and substituted derivatives
- Subclass Biphenyls and derivatives
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Class
Benzene and substituted derivatives
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Superclass
Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Biphenyls and derivatives |
| Alternative Parents | Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Biphenyl - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
| External Descriptors | Not available |
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Names and Identifiers
| IUPAC Name | 4-(2-nitrophenyl)benzoic acid |
|---|---|
| INCHI | InChI=1S/C13H9NO4/c15-13(16)10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,15,16) |
| InChIKey | XKGFCCZEXVIRQH-UHFFFAOYSA-N |
| Smiles | C1=CC=C(C(=C1)C2=CC=C(C=C2)C(=O)O)[N+](=O)[O-] |
| Isomeric SMILES | C1=CC=C(C(=C1)C2=CC=C(C=C2)C(=O)O)[N+](=O)[O-] |
| Molecular Weight | 243.2 |
| Reaxy-Rn | 1881641 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1881641&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 243.210 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 243.053 Da |
| Monoisotopic Mass | 243.053 Da |
| Topological Polar Surface Area | 83.100 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 317.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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