7-METHYL-1H-INDOLE-2,3-DIONE
- Iupac Name：7-methyl-1H-indole-2,3-dione
- CAS No.: 1127-59-9
- Molecular Weight：161.15738
- Modify Date.: 2022-11-04 16:29
1. Names and Identifiers
- 1.1 Name
- 7-METHYL-1H-INDOLE-2,3-DIONE
- 1.2 Synonyms
1H-Indole-2,3-dione, 7-methyl- 7-METHYL-1H-INDOLE-2,3-DIONE 7-methyl-1h-indole-3-dione 7-Methyl-2,3-dihydro-2,3-dioxoindole 7-Methyl-2,3-indolinedione 7-methyl-indole-2,3-dione 7-METHYLISATIN 7-METHYLISATINE AKOS BB-6910 BUTTPARK 76\07-21 IFLAB-BB F0452-5409 Indole-2,3-dione, 7-methyl- Isatin, 7-methyl- NSC 3161
- 1.3 CAS No.
- 1127-59-9
- 1.4 CID
- 14313
- 1.5 EINECS(EC#)
- 214-431-9
- 1.6 Molecular Formula
- C9H7NO2 (isomer)
- 1.7 Inchi
- InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
- 1.8 InChkey
- UEHZKEABUOAZSH-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC1=C2C(=CC=C1)C(=O)C(=O)N2
- 1.10 Isomers Smiles
- CC1=C2C(=CC=C1)C(=O)C(=O)N2
2. Properties
- 2.1 Density
- 1.301
- 2.1 Melting point
- 260-262°C
- 2.1 Boiling point
- °Cat760mmHg
- 2.1 Refractive index
- 1.598
- 2.1 Flash Point
- °C
- 2.1 Precise Quality
- 161.04800
- 2.1 PSA
- 46.17000
- 2.1 logP
- 1.26780
- 2.1 Color/Form
- Light-red to Brown Solid
- 2.2 pKa
- 10.42±0.20(Predicted)
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Hazard Class
- IRRITANT
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Eye irritation, Category 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed H319 Causes serious eye irritation |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. 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. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
1127-59-9Total: 21 Synthesis Route
8. Computational chemical data
- Molecular Weight: 161.15738g/mol
- Molecular Formula: C9H7NO2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 161.047678466
- Monoisotopic Mass: 161.047678466
- Complexity: 237
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- 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: AAADcYByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgAQAAAADAyBmAAywILAAACIAqVSUACCAAAlAAAIiAGARMgIIDrAlbGEIYhghADIyccciMCOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==
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