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Home> Encyclopedia >Rubber Auxiliary Agents>Organic Intermediate>Other Organic Chemicals
4'-anilinotoluene-4-sulphonanilide structure
4'-anilinotoluene-4-sulphonanilide structure

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
7. Precursor and Product
precursor:
101-54-2
101-54-2
98-59-9
98-59-9
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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11. Realated Product Infomation