7-NITROOXINDOLE
- Iupac Name：7-nitro-1,3-dihydroindol-2-one
- CAS No.: 25369-31-7
- Molecular Weight：178.14
- Modify Date.: 2022-11-25 07:51
1. Names and Identifiers
- 1.1 Name
- 7-NITROOXINDOLE
- 1.2 Synonyms
1H-indol-7-yl nitrate 7-Nitro-1,3-dihydro-2H-indol-2-one 7-Nitro-1,3-dihydro-indol-2-one 7-Nitro-2-indolinone 7-Nitro-2-oxindole 7-Nitroindolin-2-one 7-NITROOXINDOLE 7-Nitrooxindole in stock Factory
- 1.3 CAS No.
- 25369-31-7
- 1.4 CID
- 6424838
- 1.5 Molecular Formula
- C8H6N2O3 (isomer)
- 1.6 Inchi
- InChI=1S/C8H6N2O3/c11-7-4-5-2-1-3-6(10(12)13)8(5)9-7/h1-3H,4H2,(H,9,11)
- 1.7 InChIkey
- VGANBSWHOYEFKJ-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1C2=C(C(=CC=C2)[N+](=O)[O-])NC1=O
- 1.9 Isomers Smiles
- C1C2=C(C(=CC=C2)[N+](=O)[O-])NC1=O
2. Properties
- 2.1 Density
- 1.449
- 2.1 Melting point
- 265-270°C
- 2.1 Boiling point
- 392.5°Cat760mmHg
- 2.1 Refractive index
- 1.632
- 2.1 Flash Point
- 191.2°C
- 2.1 Precise Quality
- 178.03800
- 2.1 PSA
- 74.92000
- 2.1 logP
- 1.75060
- 2.1 pKa
- 12.53±0.20(Predicted)
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
5. Synthesis Route
25369-31-7Total: 4 Synthesis Route
7. Computational chemical data
- Molecular Weight: 178.14g/mol
- Molecular Formula: C8H6N2O3
- Compound Is Canonicalized: True
- XLogP3-AA: 0.6
- Exact Mass: 178.03784206
- Monoisotopic Mass: 178.03784206
- Complexity: 248
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 74.9
- Heavy Atom Count: 13
- 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: AAADcYBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgAUAAAADAiBmAAwwILQQACJAiVSUwCCAAAhAgAoiAEAdIoIYDLAlZGUIAhglIDIyAcciYCeAAAAQAACACAAAACAAAQAQAAAAAAAAA==
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