7-Fluoroisatin
- Iupac Name：7-fluoro-1H-indole-2,3-dione
- CAS No.: 317-20-4
- Molecular Weight：165.12
- Modify Date.: 2022-11-29 10:25
- Introduction:
White solid
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1. Names and Identifiers
- 1.1 Name
- 7-Fluoroisatin
- 1.2 Synonyms
1H-Indole-2,3-dione, 7-fluoro- 1H-Indole-2,3-dione,7-fluoro 7- fluorineisatin 7-fluor-1h-indol-2,3-dion 7-Fluor-indolin-2,3-dion 7-fluoro-1H-indol-2,3-dione 7-Fluoro-1H-indole-2,3-dione 7-Fluoro-2,3-dihydro-1H-indol-2,3-dione 7-fluoro-2,3-dihydro-1H-indole-2,3-dione 7-Fluoro-2,3-indolinedione 7-Fluoroindole-1H-2,3-dione 7-Fluoroindole-2,3-dione 7-Fluoroindolin-2,3-dione, 7-Fluoro-1H-indole-2,3-dione 7-fluoroindoline-2,3-dione 7-FLUOROISATINE 7-Fluoroisation 7-fluoromethylisatin EINECS 31-720-4 Indole-2,3-dione, 7-fluoro- MFCD01569508
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- 1.3 CAS No.
- 317-20-4
- 1.4 CID
- 586418
- 1.5 EINECS(EC#)
- None
- 1.6 Molecular Formula
- C8H4FNO2 (isomer)
- 1.7 Inchi
- InChI=1S/C8H4FNO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)
- 1.8 InChIkey
- HGBGVEOXPHGSOS-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC2=C(C(=C1)F)NC(=O)C2=O
- 1.10 Isomers Smiles
- C1=CC2=C(C(=C1)F)NC(=O)C2=O
2. Properties
- 2.1 Density
- 1.502
- 2.1 Melting point
- 192-196℃
- 2.1 Refractive index
- 1.56
- 2.1 Precise Quality
- 165.022614
- 2.1 PSA
- 46.17000
- 2.1 logP
- 1.09850
- 2.1 Appearance
- Light yellow to Brown powder to crystal
- 2.2 Storage
- Ambient temperatures.
- 2.3 Chemical Properties
- White solid
- 2.4 Color/Form
- Light-red to Brown Solid
- 2.5 pKa
- 8.44±0.20(Predicted)
- 2.6 Water Solubility
- Sparingly Soluble in water (0.022 g/L)
3. Safety and Handling
- 3.1 Symbol
- GHS07
- 3.1 Hazard Codes
- Xn;
- 3.1 Signal Word
- Warning
- 3.1 Risk Statements
- R22;R43
- 3.1 Safety Statements
- S37/39
- 3.1 Hazard Class
- IRRITANT
- 3.1 Hazard Declaration
- H302-H317
- 3.1 RIDADR
- NONH for all modes of transport
- 3.1 Caution Statement
- P280
- 3.1 WGK Germany
- 3
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Skin sensitization, Category 1
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed H317 May cause an allergic skin reaction |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Synthesis Route
317-20-4Total: 5 Synthesis Route
7. Other Information
- 7.0 Chemical Properties
- White solid
- 7.1 Synthesis Reference(s)
- Organic Syntheses, Coll. Vol. 10, p. 23, 2004
Tetrahedron Letters, 35, p. 7303, 1994 DOI: 10.1016/0040-4039(94)85299-5
- 7.2 Usage
- 7-Fluoroisatin is used as the intermediate of cardiovascular, anti-inflammatory and bactericidal drugs.
8. Computational chemical data
- Molecular Weight: 165.12g/mol
- Molecular Formula: C8H4FNO2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 165.02260653
- Monoisotopic Mass: 165.02260653
- Complexity: 241
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 46.2
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYByMQAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHwAQAAAADAyBmAgwwILAAACIAqVSUACCAAAlAAAIiAGARMgIIDrAlbGEIYhghADIyccciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
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