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5-Fluoro-1-benzofuran-7-carboxylic acid - ≥95% , CAS No.1388021-03-1
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GRADE & PURITY ≥95%
Storage
Room temperature
Shipped In
Normal
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Why this grade
≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Normal Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Specifications & Purity
≥95%
Storage
Room temperature
Shipped In
Normal
Purity
≥95%
Names and Identifiers
| Canonical Smiles | C1=COC2=C(C=C(C=C21)F)C(=O)O |
|---|---|
| IUPAC Name | 5-fluoro-1-benzofuran-7-carboxylic acid |
| InChIKey | WSJRATHUSPTLAI-UHFFFAOYSA-N |
| INCHI | 1S/C9H5FO3/c10-6-3-5-1-2-13-8(5)7(4-6)9(11)12/h1-4H,(H,11,12) |
| Isomeric SMILES | C1=COC2=C(C=C(C=C21)F)C(=O)O |
| Alternate CAS | 1388021-03-1 |
| PubChem CID | 69204668 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Benzenoids
- Class Benzene and substituted derivatives
- Subclass Benzoic acids and derivatives
- Level5 Halobenzoic acids and derivatives
- Level6 Halobenzoic acids
- Level5 Halobenzoic acids and derivatives
- Subclass Benzoic acids and derivatives
- Class Benzene and substituted derivatives
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Halobenzoic acids and derivatives |
| Direct Parent | Halobenzoic acids |
| Alternative Parents | 3-halobenzoic acids Benzofurans Aryl fluorides Heteroaromatic compounds Furans Oxacyclic compounds Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 3-halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Benzofuran - Aryl fluoride - Aryl halide - Heteroaromatic compound - Furan - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 180.130 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 180.022 Da |
| Monoisotopic Mass | 180.022 Da |
| Topological Polar Surface Area | 50.400 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 219.000 |
| 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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