4'-anilinotoluene-4-sulphonanilide
- Iupac Name:N-(4-anilinophenyl)-4-methylbenzenesulfonamide
- CAS No.: 100-93-6
- Molecular Weight:338.42342
- Modify Date.: 2022-11-29 12:56
1. Names and Identifiers
- 1.1 Name
- 4'-anilinotoluene-4-sulphonanilide
- 1.2 Synonyms
4-(4-Toluenesulfonamido)-diphenylamine 4-(p-toluenesulfamoyl)diphenylamine 4-(p-toluenesulfonamido)diphenylamine 4'-anilinotoluene-4-sulfonanilide 4-methyl-n-[4-(phenylamino)phenyl]-benzenesulfonamid 4-methyl-N-[4-(phenylamino)phenyl]benzenesulfonamide 4-methyl-N-[4-(phenylamino)phenyl]-Benzenesulfonamide Aranox Benzenesulfonamide, 4-methyl-N-4-(phenylamino)phenyl- Benzenesulfonamide,4-methyl-N-[4-(phenylamino)phenyl] N-(4-anilinophenyl)-4-methyl-benzenesulfonamide N-(4-Anilinophenyl)-p-toluenesulfonamide N'-(Toluol-sulfonyl-(4))-N-phenyl-p-phenylendiamin N-phenyl-4-(p-toluenesulfonamido)aniline p-(p-Toluenesulfonamido)diphenylamine p-(p-Tolylsulfonylamino)diphenylamine PARA-(PARA-TOLUENESULPHONYLAMIDE)DIPHENYLAMINE toluene-4-sulfonic acid-(4-anilino-anilide) Toluol-4-sulfonsaeure-(4-anilino-anilid)
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- 1.3 CAS No.
- 100-93-6
- 1.4 CID
- 66856
- 1.5 EINECS(EC#)
- 202-902-1
- 1.6 Molecular Formula
- C19H18N2O2S (isomer)
- 1.7 Inchi
- InChI=1S/C19H18N2O2S/c1-15-7-13-19(14-8-15)24(22,23)21-18-11-9-17(10-12-18)20-16-5-3-2-4-6-16/h2-14,20-21H,1H3
- 1.8 InChIkey
- KEZPMZSDLBJCHH-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)NC3=CC=CC=C3
- 1.10 Isomers Smiles
- CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)NC3=CC=CC=C3
2. Properties
- 2.1 Density
- 1.297
- 2.1 Melting point
- 147 °C
- 2.1 Boiling point
- 521°Cat760mmHg
- 2.1 Refractive index
- 1.665
- 2.1 Flash Point
- 268.9°C
- 2.1 Precise Quality
- 338.10900
- 2.1 PSA
- 66.58000
- 2.1 logP
- 5.76620
- 2.1 Solubility
- 2.5 [ug/mL]
- 2.2 pKa
- 10.27±0.10(Predicted)
- 2.3 Water Solubility
- 2.5 [ug/mL]
3. Safety and Handling
- 3.1 Hazard Declaration
- H302
- 3.1 Caution Statement
- P264, P270, P301+P312, P330, P501
- 3.1 Specification
-
The Aranox with the cas number 100-93-6, is also called N-(4-anilinophenyl)-4-methylbenzenesulfonamide named by IUPAC. There are also other names such as (1)4'-Anilinotoluene-4-sulphonanilide ; (2)Benzenesulfonamide, 4-methyl-N-(4-(phenylamino)phenyl)- ; (3)p-Toluenesulfonanilide, 4'-anilino- (8CI).
Physical properties about this chemical are:(1)ACD/LogP: 3.39 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 3.39 ; (4)ACD/LogD (pH 7.4): 3.39 ; (5)ACD/BCF (pH 5.5): 222.41 ; (6)ACD/BCF (pH 7.4): 219.77 ; (7)ACD/KOC (pH 5.5): 1666.03 ; (8)ACD/KOC (pH 7.4): 1646.25 ; (9)#H bond acceptors: 4 ; (10)#H bond donors: 2 ; (11)#Freely Rotating Bonds: 4 ; (12)Polar Surface Area: 49Å2 ; (13)Index of Refraction: 1.665 ; (14)Molar Refractivity: 96.91 cm3 ; (15)Molar Volume: 260.8 cm3 ; (16)Polarizability: 38.41 ×10-24cm3 ; (17)Surface Tension: 59.3 dyne/cm ; (18)Density: 1.297 g/cm3 ; (19)Flash Point: 268.9 °C ; (20)Enthalpy of Vaporization: 79.42 kJ/mol ; (21)Boiling Point: 521 °C at 760 mmHg ; (22)Vapour Pressure: 5.89E-11 mmHg at 25°C
You can still convert the following datas into molecular structure :
(1) SMILES: O=S(=O)(c1ccc(cc1)C)Nc3ccc(Nc2ccccc2)cc3
(2) InChI:InChI=1/C19H18N2O2S/c1-15-7-13-19(14-8-15)24(22,23)21-18-11-9-17(10-12-18)20-16-5-3-2-4-6-16/h2-14,20-21H,1H3
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4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
2.2 GHS label elements, including precautionary statements
Pictogram(s) | |
Signal word | Warning |
Hazard statement(s) | H302 Harmful if swallowed |
Precautionary statement(s) | |
Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. |
Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. |
Storage | none |
Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
100-93-6Total: 1 Synthesis Route
8. Other Information
- 8.0 Manufacturing Info
- Benzenesulfonamide, 4-methyl-N-[4-(phenylamino)phenyl]-: ACTIVE
9. Computational chemical data
- Molecular Weight: 338.42342g/mol
- Molecular Formula: C19H18N2O2S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 338.10889899
- Monoisotopic Mass: 338.10889899
- Complexity: 466
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 66.6
- Heavy Atom Count: 24
- 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: AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHAQQQAAADAiBWAAywYLAAAKAAiRCQHDCABAhAgAIiBgAZIgIIGLAkZGEIAhgkADIyAcQgAAOEACAAAAAAAAgAQAAAAAAAAAAAAAAAA==
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