| Canonical Smiles | C1=C(C(=CC(=C1[N+](=O)[O-])F)Br)C(=O)O |
|---|---|
| IUPAC Name | 2-bromo-4-fluoro-5-nitrobenzoic acid |
| InChIKey | APETYHSLTIVOQX-UHFFFAOYSA-N |
| INCHI | 1S/C7H3BrFNO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12) |
| Isomeric SMILES | C1=C(C(=CC(=C1[N+](=O)[O-])F)Br)C(=O)O |
| Molecular Weight | 264.01 |
| Reaxy-Rn | 18418003 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18418003&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzoic acids and derivatives |
| Alternative Parents | 2-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids Nitrobenzenes 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Vinylogous halides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organofluorides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organic salts Organobromides Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - Nitrobenzene - Benzoic acid - Nitroaromatic compound - 1-carboxy-2-haloaromatic compound - Benzoyl - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Vinylogous halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organic salt - Organobromide - Organofluoride - Organic cation - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 264.000 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 262.923 Da |
| Monoisotopic Mass | 262.923 Da |
| Topological Polar Surface Area | 83.100 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 257.000 |
| 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 |
