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2-Amino-5-(methylthio)benzotrifluoride

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Name

2-Amino-5-(methylthio)benzotrifluoride

EINECS N/A
CAS No. 59920-85-3 Density 1.32 g/cm3
PSA 51.32000 LogP 3.59070
Solubility N/A Melting Point N/A
Formula C8H8F3NS Boiling Point 264.8 °C at 760 mmHg
Molecular Weight 207.219 Flash Point 113.9 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 59920-85-3 (2-AMINO-5-(METHYLTHIO)BENZOTRIFLUORIDE) Hazard Symbols IrritantXi
Synonyms

a,a,a-Trifluoro-4-(methylthio)-o-toluidine;

Article Data 3

2-Amino-5-(methylthio)benzotrifluoride Specification

The Benzenamine,4-(methylthio)-2-(trifluoromethyl)-, with CAS registry number 59920-85-3, has the systematic name of 4-(methylsulfanyl)-2-(trifluoromethyl)aniline. Besides this, it is also called 2-Amino-5-(methylthio)benzotrifluoride. And the chemical formula of this chemical is C8H8F3NS.

Physical properties of Benzenamine,4-(methylthio)-2-(trifluoromethyl)-: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.2; (4)ACD/LogD (pH 7.4): 3.2; (5)ACD/BCF (pH 5.5): 158.11; (6)ACD/BCF (pH 7.4): 158.12; (7)ACD/KOC (pH 5.5): 1305.04; (8)ACD/KOC (pH 7.4): 1305.11; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.32 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 47.99 cm3; (15)Molar Volume: 155.9 cm3; (16)Polarizability: 19.02×10-24cm3; (17)Surface Tension: 37.4 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 113.9 °C; (20)Enthalpy of Vaporization: 50.26 kJ/mol; (21)Boiling Point: 264.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00953 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Benzenamine,4-(methylthio)-2-(trifluoromethyl)- irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Nc1ccc(SC)cc1C(F)(F)F
(2)InChI: InChI=1/C8H8F3NS/c1-13-5-2-3-7(12)6(4-5)8(9,10)11/h2-4H,12H2,1H3
(3)InChIKey: ZMHBBQHIIBIBHS-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C8H8F3NS/c1-13-5-2-3-7(12)6(4-5)8(9,10)11/h2-4H,12H2,1H3
(5)Std. InChIKey: ZMHBBQHIIBIBHS-UHFFFAOYSA-N

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