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4,4'-Thiodianiline

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4,4'-Thiodianiline

EINECS 205-370-9
CAS No. 139-65-1 Density 1.26 g/cm3
PSA 77.34000 LogP 4.16460
Solubility N/A Melting Point 105-107 °C(lit.)
Formula C12H12N2S Boiling Point 464.8 °C at 760 mmHg
Molecular Weight 216.307 Flash Point 234.9 °C
Transport Information UN 3077 9/PG 3 Appearance brown to brown-violet powder or needles
Safety 53-45-61 Risk Codes 45-22-51/53
Molecular Structure Molecular Structure of 139-65-1 (4,4'-THIODIANILINE) Hazard Symbols ToxicT, DangerousN
Synonyms

Aniline,4,4'-thiodi- (6CI,8CI);4,4'-Diaminodiphenyl sulfide;4,4'-Diaminophenylsulfide;4,4'-Thiobis[aniline];4,4'-Thiodianiline;4-(Aminophenylthio)phenylamine;BAPS;Bis(4-aminophenyl) sulfide;Di(p-aminophenyl) sulfide;NSC 6191;Thioaniline;Thiodi-p-phenylenediamine;p,p-Thiodianiline;p,p'-Diaminodiphenyl sulfide;

Article Data 76

4,4'-Thiodianiline Consensus Reports

IARC Cancer Review: Group 2B IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Limited Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 27 ,1982,p. 147.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 27 ,1982,p. 147.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Limited Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 16 ,1978,p. 343.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . NCI Carcinogenesis Bioassay (feed); Clear Evidence: mouse, rat NCITR*    National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-47 ,1978. . Reported in EPA TSCA Inventory. Community Right-To-Know List.

4,4'-Thiodianiline Standards and Recommendations

DFG MAK: Animal Carcinogen, Suspected Human Carcinogen

4,4'-Thiodianiline Specification

The 4,4'-Sulfanediyldianiline is an organic compound with the formula C12H12N2S. The IUPAC name of this chemical is 4-(4-aminophenyl)sulfanylaniline. With the CAS registry number 139-65-1, it is also named as 3-[(4-aminophenyl)thio]aniline. The product's categories are Amines; Diphenyl Sulfides (for High-Performance Polymer Research); Functional Materials; Reagent for High-Performance Polymer Research. Besides, it should be stored in a cool and dark place. It is used as a solvent and used for preparation of dyes and rubber.

Physical properties about 4,4'-Sulfanediyldianiline are: (1)ACD/LogP: 2.18; (2)ACD/LogD (pH 5.5): 2.13; (3)ACD/LogD (pH 7.4): 2.18; (4)ACD/BCF (pH 5.5): 23.83; (5)ACD/BCF (pH 7.4): 26.49; (6)ACD/KOC (pH 5.5): 326.7; (7)ACD/KOC (pH 7.4): 363.16; (8)#H bond acceptors: 2; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 31.78 Å2; (12)Index of Refraction: 1.707; (13)Molar Refractivity: 66.7 cm3; (14)Molar Volume: 171.1 cm3; (15)Polarizability: 26.44×10-24cm3; (16)Surface Tension: 64.8 dyne/cm; (17)Density: 1.26 g/cm3; (18)Flash Point: 234.9 °C; (19)Enthalpy of Vaporization: 72.63 kJ/mol; (20)Boiling Point: 464.8 °C at 760 mmHg; (21)Vapour Pressure: 8.1E-09 mmHg at 25°C.

Uses of 4,4'-Sulfanediyldianiline: it can be used to produce 6,6'-sulfanediyl-bis-benzothiazol-2-ylamine. It will need reagent Br2.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and may cause cancer. If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label. Besides, this chemical is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. When you are using it, avoid exposure - obtain special instructions before use. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: S(c1ccc(N)cc1)c2ccc(cc2)N
(2)InChI: InChI=1/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2
(3)InChIKey: ICNFHJVPAJKPHW-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2
(5)Std. InChIKey: ICNFHJVPAJKPHW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01564,
mouse LD50 oral 620mg/kg (620mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 43, 1982.
rat LD50 oral 900mg/kg (900mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 43, 1982.

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