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3-(Methylthio)-N-phenylaniline

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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 Molecular Structure of 13313-45-6 (3-(methylthio)-N-phenylaniline) Hazard Symbols N/A
Synonyms

Diphenylamine,3-(methylthio)- (6CI,7CI,8CI);N-[m-(Methylthio)phenyl]aniline;

 

3-(Methylthio)-N-phenylaniline Specification

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

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