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52411-33-3

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Basic Information
CAS No.: 52411-33-3
Name: 2,2'-(ethylenedithio)dianiline
Article Data: 25
Molecular Structure:
Molecular Structure of 52411-33-3 (2,2'-(ethylenedithio)dianiline)
Formula: C14H16N2S2
Molecular Weight: 276.426
Synonyms: Aniline,2,2'-(ethylenedithio)di- (6CI);1,2-Bis(o-aminophenylthio)ethane;1,2-Bis[2-aminophenylthio]ethane;1,2-Di(o-aminophenylthio)ethane;2,2'-(Ethylenedithio)dianiline;Bis(o-Aminophenylthio)ethane;Cyanacure;CCRIS 3551;CCRIS 7519;2,2'-(Ethylenedithio)dianiline;BRN 2739761;
EINECS: 257-901-9
Density: 1.26 g/cm3
Boiling Point: 452.5 °C at 760 mmHg
Flash Point: 227.5 °C
PSA: 102.64000
LogP: 4.89780
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Toxicity Data With Reference

1.   

mmo-sat 100 µg/plate

    CRNGDP    Carcinogenesis. 10 (1989),2119.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Mutation data reported. When heated to decomposition it emits toxic vapors of NOx and SOx.

Specification

The Benzenamine,2,2'-[1,2-ethanediylbis(thio)]bis- with CAS registry number of 52411-33-3 is also known as 2,2'-(1,2-Ethanediylbis(thio))bisbenzenamine. The IUPAC name is 2-[2-(2-Aminophenyl)sulfanylethylsulfanyl]aniline. It belongs to product categories of Amines; Phenyls & Phenyl-Het. Its EINECS registry number is 257-901-9. In addition, the formula is C14H16N2S2 and the molecular weight is 276.42.

Physical properties about Benzenamine,2,2'-[1,2-ethanediylbis(thio)]bis- are: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 1.99; (5)ACD/BCF (pH 5.5): 18.85; (6)ACD/BCF (pH 7.4): 19.07; (7)ACD/KOC (pH 5.5): 283.76; (8)ACD/KOC (pH 7.4): 287.17; (9)#H bond acceptors: 2; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 57.08Å2; (13)Index of Refraction: 1.697; (14)Molar Refractivity: 83.98 cm3; (15)Molar Volume: 217.8 cm3; (16)Polarizability: 33.29×10-24cm3; (17)Surface Tension: 64.9 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 227.5 °C; (20)Enthalpy of Vaporization: 71.18 kJ/mol; (21)Boiling Point: 452.5 °C at 760 mmHg; (22)Vapour Pressure: 2.23E-08 mmHg at 25 °C

You can still convert the following datas into molecular structure:
1. SMILES: S(c1ccccc1N)CCSc2ccccc2N
2. InChI: InChI=1/C14H16N2S2/c15-11-5-1-3-7-13(11)17-9-10-18-14-8-4-2-6-12(14)16/h1-8H,9-10,15-16H2
3. InChIKey: BSYVFGQQLJNJJG-UHFFFAOYAL
4. Std. InChI: InChI=1S/C14H16N2S2/c15-11-5-1-3-7-13(11)17-9-10-18-14-8-4-2-6-12(14)16/h1-8H,9-10,15-16H2
5. Std. InChIKey: BSYVFGQQLJNJJG-UHFFFAOYSA-N