Determine the necessary mass, volume, or concentration for preparing a solution.
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≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504766814 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504766814 |
| Canonical Smiles | C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-].C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-].O.O.O.[Na+].[Na+] |
| IUPAC Name | disodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate;trihydrate |
| InChIKey | PPOSVVJOVKVBPW-UHFFFAOYSA-L |
| INCHI | 1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2 |
| Isomeric SMILES | C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-].C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-].O.O.O.[Na+].[Na+] |
| Alternate CAS | 91714-94-2 |
| Molecular Weight | 383.17 |
| Reaxy-Rn | 43470209 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43470209&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzophenones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzophenones |
| Alternative Parents | Aryl-phenylketones Diphenylmethanes Aniline and substituted anilines Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous amides Amino acids Carboxylic acid salts Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organic sodium salts Organic zwitterions Organobromides Organopnictogen compounds Primary amines |
| Molecular Framework | Not available |
| Substituents | Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoyl - Aniline or substituted anilines - Aryl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid salt - Ketone - Organic metal halide - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic zwitterion - Organic salt - Organic sodium salt - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. |
| External Descriptors | hydrate - organobromine compound - organic sodium salt - benzophenones - substituted aniline |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
| Certificate of Analysis | Jul 18, 2022 | B299514 | |
| Certificate of Analysis | Jul 18, 2022 | B299514 | |
| Certificate of Analysis | Jul 18, 2022 | B299514 | |
| Certificate of Analysis | Jul 18, 2022 | B299514 | |
| Certificate of Analysis | Jul 18, 2022 | B299514 |
| Solubility | H2O: ≥5 mg/mL |
|---|---|
| Molecular Weight | 766.300 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 6 |
| Exact Mass | 765.994 Da |
| Monoisotopic Mass | 763.996 Da |
| Topological Polar Surface Area | 169.000 Ų |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Complexity | 361.000 |
| 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 | 7 |