≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| Canonical Smiles | CCOC(=O)N(CC1=C(C=CC=C1F)F)C2=C(C(=C(S2)C3=CC=C(C=C3)[N+](=O)[O-])CN(C)C)C(=O)O |
|---|---|
| IUPAC Name | 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid |
| InChIKey | WIZSPFRNLVKEOT-UHFFFAOYSA-N |
| INCHI | 1S/C24H23F2N3O6S/c1-4-35-24(32)28(13-16-18(25)6-5-7-19(16)26)22-20(23(30)31)17(12-27(2)3)21(36-22)14-8-10-15(11-9-14)29(33)34/h5-11H,4,12-13H2,1-3H3,(H,30,31) |
| Isomeric SMILES | CCOC(=O)N(CC1=C(C=CC=C1F)F)C2=C(C(=C(S2)C3=CC=C(C=C3)[N+](=O)[O-])CN(C)C)C(=O)O |
| PubChem CID | 101890000 |
| Molecular Weight | 519.5 |
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 | Nitrobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzenes |
| Alternative Parents | Thiophene carboxylic acids Nitroaromatic compounds Aralkylamines Fluorobenzenes Aryl fluorides Vinylogous amides Carbamate esters Heteroaromatic compounds Trialkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic zwitterions Organofluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitrobenzene - Nitroaromatic compound - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Aralkylamine - Aryl halide - Aryl fluoride - Thiophene - Carbamic acid ester - Vinylogous amide - Heteroaromatic compound - C-nitro compound - Amino acid or derivatives - Tertiary amine - Organic nitro compound - Amino acid - Tertiary aliphatic amine - Carboxylic acid - Organic oxoazanium - Carboxylic acid derivative - Organoheterocyclic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organohalogen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Amine - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Organic zwitterion - Organic salt - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. |
| External Descriptors | Not available |
| Molecular Weight | 519.500 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 9 |
| Exact Mass | 519.128 Da |
| Monoisotopic Mass | 519.128 Da |
| Topological Polar Surface Area | 144.000 Ų |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 769.000 |
| 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 |
amino}-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid - ≥97% CAS No(1589503-95-6) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/D/9/D999444.jpg)