2,4-DINITROTOLUENE-6-SULFONIC ACID
- CAS No.: 133-62-0
- Molecular Weight：262.192
- Modify Date.: 2022-10-27 02:17
1. Names and Identifiers
- 1.1 Name
- 2,4-DINITROTOLUENE-6-SULFONIC ACID
- 1.2 Synonyms
2,4-DIBROMO-6-FLUOROBENZOYL CHLORIDE 2,4-DINITROTOLUENE-6-SULFONIC ACID 2,4-Dinitrotoluol-6-sulfonsaeure 2-METHYL-3,5-DINITROBENZENESULFONIC ACID 2-Methyl-3,5-dinitrobenzenesulfonic acid3,5-Dinitro-o-toluenesulfonic acid 3,5-DINITRO-O-TOLUENESULFONIC ACID 3.5-Dinitro-o-toluolsulfonsaeure 4,6-dinitro-toluene-2-sulfonic acid 4,6-Dinitrotoluene-2-sulfonic acid 4,6-Dinitro-toluol-2-sulfonsaeure Benzenesulfonic acid,2-methyl-3,5-dinitro C.I.53030 C.I.Sulphur Brown 42 Thionone Brown RO
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- 1.3 CAS No.
- 133-62-0
- 1.4 CID
- 412049
- 1.5 Molecular Formula
- C7H6N2O7S (isomer)
- 1.6 Inchi
- InChI=1S/C7H6N2O7S/c1-4-6(9(12)13)2-5(8(10)11)3-7(4)17(14,15)16/h2-3H,1H3,(H,14,15,16)
- 1.7 InChIkey
- KFHPDUJFQBXXQY-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=C(C=C(C=C1S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]
- 1.9 Isomers Smiles
- CC1=C(C=C(C=C1S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]
2. Properties
- 2.1 Density
- 1.723
- 2.1 Boiling point
- °Cat760mmHg
- 2.1 Refractive index
- 1.624
- 2.1 Flash Point
- °C
- 2.1 Precise Quality
- 261.99000
- 2.1 PSA
- 154.39000
- 2.1 logP
- 3.18530
- 2.1 pKa
- -1.75±0.50(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
133-62-0Total: 4 Synthesis Route
7. Computational chemical data
- Molecular Weight: 262.192g/mol
- Molecular Formula: C7H6N2O7S
- Compound Is Canonicalized: True
- XLogP3-AA: 0.7
- Exact Mass: 261.98957171
- Monoisotopic Mass: 261.98957171
- Complexity: 417
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Topological Polar Surface Area: 154
- Heavy Atom Count: 17
- 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: AAADcYBjOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQECAAADAiBWAAywYAQQIKBAiRCQ3DCAEAgAgAgiBgAZIoIICKA0dGAIARggAAIyAcQgAAOCAAAACQGAAAQAAAASAwAAAAAAAAAAA==
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