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4'-anilinotoluene-4-sulphonanilide

CAS：100-93-6
MW:338.42342
MF：C19H18N2O2S

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Names and ldentifier
Properties
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

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: 202-902-1

1.6 Molecular Formula: C19H18N2O2S

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 InChkey: 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 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 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

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

100-93-6Total: 1 Synthesis Route

98-59-9 190 Suppliers

101-54-2 71 Suppliers

100-93-6 19 Suppliers

7. Precursor and Product

precursor:

101-54-2

98-59-9

8. Computed Properties

Molecular Weight：338.42342g/mol
Molecular Formula：C₁₉H₁₈N₂O₂S
Compound Is Canonicalized：True
XLogP3-AA：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==