2-Nitro-4-(propylthio)aniline
- Iupac Name：2-nitro-4-propylsulfanylaniline
- CAS No.: 54393-89-4
- Molecular Weight：212.267
- Modify Date.: 2022-11-25 07:49
1. Names and Identifiers
- 1.1 Name
- 2-Nitro-4-(propylthio)aniline
- 1.2 Synonyms
[2-Nitro-4-(propylthio)phenyl]amine 1-Amino-2-nitro-4-n-propylthiobenzene 2-Nitro-4-(propylsulfanyl)aniline 2-nitro-4-(propylthio)aniline 2-Nitro-4-(propylthio)benzenamine 2-nitro-4-propylsulfanylaniline 2-Nitro-4-propylsulfanyl-phenylamine 2-Nitro-4-propylthio-anilin 2-nitro-4-propylthiophenylamine 4-(1-propyl sulfenyl)-2-nitroaniline 4-Propylthio-2-nitro-anilin 4-Propylthio-2-nitroaniline Albendazole Impurity 3 Albendazole Impurity 3 (2-Nitro-4-(Propylthio)-Aniline) Albendazole int 2-Nitro-4-(propylthio)aniline Benzenamine, 2-nitro-4-(propylthio)-
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- 1.3 CAS No.
- 54393-89-4
- 1.4 CID
- 3016876
- 1.5 EINECS(EC#)
- 259-142-9
- 1.6 Molecular Formula
- C9H12N2O2S (isomer)
- 1.7 Inchi
- InChI=1S/C9H12N2O2S/c1-2-5-14-7-3-4-8(10)9(6-7)11(12)13/h3-4,6H,2,5,10H2,1H3
- 1.8 InChIkey
- LFZBJSIIHWNZAW-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCCSC1=CC(=C(C=C1)N)[N+](=O)[O-]
- 1.10 Isomers Smiles
- CCCSC1=CC(=C(C=C1)N)[N+](=O)[O-]
2. Properties
- 2.1 Density
- 1.25
- 2.1 Melting point
- 110～114oC
- 2.1 Boiling point
- 363.5 oC
- 2.1 Refractive index
- 1.607
- 2.1 Flash Point
- 173.6 oC
- 2.1 Precise Quality
- 212.06200
- 2.1 PSA
- 97.14000
- 2.1 logP
- 3.78350
- 2.1 Appearance
- light yellow solid powder
- 2.2 pKa
- -0.54±0.40(Predicted)
3. Safety and Handling
- 3.1 Specification
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2-Nitro-4-(Propylthio)Aniline (54393-89-4), which also can be called for 2-Nitro-4-(Propylthio)Aniline ; 2-Nitro-4-(Propylthio)Benzenamine . 2-Nitro-4-(Propylthio)Aniline (54393-89-4) can be used for the intermediate of Albendazole manufacturing.
4. 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
54393-89-4Total: 4 Synthesis Route
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Literatures:
Hernandez-Luis, Francisco; Castillo, Rafael; Yepez-Mulia, Lilian; Cedillo-Rivera, Roberto; Martinez-Vazquez, Gabriel; Morales-Hurtado, Raul; Jung, Helgi; Sanchez, Monica; Hernandez-Campos, Alicia; Viveros, Noemi; Munoz, Onofre
Bioorganic and Medicinal Chemistry Letters, 1996 , vol. 6, # 18 p. 2231 - 2236
Yield: null
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Literatures:
Hernandez-Luis, Francisco; Castillo, Rafael; Yepez-Mulia, Lilian; Cedillo-Rivera, Roberto; Martinez-Vazquez, Gabriel; Morales-Hurtado, Raul; Jung, Helgi; Sanchez, Monica; Hernandez-Campos, Alicia; Viveros, Noemi; Munoz, Onofre
Bioorganic and Medicinal Chemistry Letters, 1996 , vol. 6, # 18 p. 2231 - 2236
Yield: ~46%
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7. Computational chemical data
- Molecular Weight: 212.267g/mol
- Molecular Formula: C9H12N2O2S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 212.06194880
- Monoisotopic Mass: 212.06194880
- Complexity: 196
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 97.1
- Heavy Atom Count: 14
- 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: AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQUAAAACAiFUACywYBQQAiBACRCQwCCAAAgChAoiBgAdIoIYCKgkZGAIARgkIAoyAcQAAAAAAQAACAAACAACAAAQAAAQAAAAAAAAA==
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