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94838-73-0

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Basic Information
CAS No.: 94838-73-0
Name: 4-(1,3-DITHIOLAN-2-YL)ANILINE
Article Data: 3
Molecular Structure:
Molecular Structure of 94838-73-0 (4-(1,3-DITHIOLAN-2-YL)ANILINE)
Formula: C9H11NS2
Molecular Weight: 197.325
Synonyms: 2-(4-Aminophenyl)-1,3-dithiolane;
Density: 1.28 g/cm3
Boiling Point: 381.3 °C at 760 mmHg
Flash Point: 184.4 °C
PSA: 76.62000
LogP: 3.32860
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Specification

The Benzenamine,4-(1,3-dithiolan-2-yl)- is an organic compound with the formula C9H11NS2. The IUPAC name of this chemical is 4-(1,3-dithiolan-2-yl)aniline and the CAS registry number is 94838-73-0. The product's categories are Amines; Phenyls & Phenyl-Het. In addition, the molecular weight is 197.32. 

The other characteristics of Benzenamine,4-(1,3-dithiolan-2-yl)- can be summarized as: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.98; (5)ACD/BCF (pH 5.5): 18.08; (6)ACD/BCF (pH 7.4): 18.83; (7)ACD/KOC (pH 5.5): 273.14; (8)ACD/KOC (pH 7.4): 284.55; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.688; (13)Molar Refractivity: 58.83 cm3; (14)Molar Volume: 154.1 cm3; (15)Polarizability: 23.32×10-24 cm3; (16)Surface Tension: 60.8 dyne/cm; (17)Enthalpy of Vaporization: 62.96 kJ/mol; (18)Vapour Pressure: 5.12E-06 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 197.033291; (21)MonoIsotopic Mass: 197.033291; (22)Topological Polar Surface Area: 76.6; (23)Heavy Atom Count: 12; (24)Complexity: 138.

People can use the following data to convert to the molecule structure.
1. SMILES:S1CCSC1c2ccc(N)cc2
2. InChI:InChI=1/C9H11NS2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6,10H2
3. InChIKey:LVTRNWONBRLAEI-UHFFFAOYAI
4. Std. InChI:InChI=1S/C9H11NS2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6,10H2
5. Std. InChIKey:LVTRNWONBRLAEI-UHFFFAOYSA-N