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Name |
3-(Methylthio)-N-phenylaniline |
EINECS | 236-342-4 |
CAS No. | 13313-45-6 | Density | 1.14g/cm3 |
PSA | 37.33000 | LogP | 4.22510 |
Solubility | N/A | Melting Point |
59-61 °C(Solv: ethanol (64-17-5)) |
Formula | C13H13NS | Boiling Point | 352.6 °C at 760 mmHg |
Molecular Weight | 215.319 | Flash Point | 167 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Diphenylamine,3-(methylthio)- (6CI,7CI,8CI);N-[m-(Methylthio)phenyl]aniline; |
The 3-(Methylthio)-N-phenylaniline with the CAS number 13313-45-6 is also called Benzenamine,3-(methylthio)-N-phenyl-. Its molecular formula is C13H13NS. The EINECS registry number is 236-342-4. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the 3-(Methylthio)-N-phenylaniline are: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.49; (4)ACD/LogD (pH 7.4): 3.49; (5)ACD/BCF (pH 5.5): 262.33; (6)ACD/BCF (pH 7.4): 262.34; (7)ACD/KOC (pH 5.5): 1875.09; (8)ACD/KOC (pH 7.4): 1875.1; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 28.54 Å2; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 67.74 cm3; (15)Molar Volume: 188.2 cm3; (16)Polarizability: 26.85×10-24cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Enthalpy of Vaporization: 59.74 kJ/mol; (19)Vapour Pressure: 3.79E-05 mmHg at 25°C.
Uses: This chemical can prepare 2-methylsulfanyl-10H-phenothiazine. This reaction needs reagent sulfur and I2 at temperature of 135 °C. The reaction time is 1.0 hour.
You can still convert the following datas into molecular structure:
(1)SMILES: S(c2cc(Nc1ccccc1)ccc2)C
(2)InChI: InChI=1/C13H13NS/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-10,14H,1H3
(3)InChIKey: NGTRZJDYCCOXBA-UHFFFAOYAN