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CAS No.: | 5335-85-3 |
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Name: | 4-[benzyl(ethyl)amino]phenyl thiocyanate |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C16H16N2S |
Molecular Weight: | 268.3766 |
Synonyms: | Benzylamine,N-ethyl-N-(p-thiocyanophenyl)- (4CI);NSC 993; |
Density: | 1.16 g/cm3 |
Boiling Point: | 435.9 °C at 760 mmHg |
Flash Point: | 217.4 °C |
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The Thiocyanicacid, 4-[ethyl(phenylmethyl)amino]phenyl ester, with the CAS registry number 5335-85-3, is also known as Benzylamine, N-ethyl-N-(p-thiocyanophenyl)- (4CI). This chemical's molecular formula is C16H16N2S and molecular weight is 268.3766. What's more, its IUPAC name is [4-[Benzyl(ethyl)amino]phenyl] thiocyanate.
Physical properties about Thiocyanicacid, 4-[ethyl(phenylmethyl)amino]phenyl ester are: (1)ACD/LogP: 5.07; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 52.33 Å2; (7)Index of Refraction: 1.63; (8)Molar Refractivity: 81.81 cm3; (9)Molar Volume: 229.7 cm3; (10)Polarizability: 32.43×10-24 cm3; (11)Surface Tension: 54.4 dyne/cm; (12)Density: 1.16 g/cm3; (13)Flash Point: 217.4 °C; (14)Enthalpy of Vaporization: 69.23 kJ/mol; (15)Boiling Point: 435.9 °C at 760 mmHg; (16)Vapour Pressure: 8.43E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#CSc1ccc(cc1)N(Cc2ccccc2)CC
(2) InChI: InChI=1/C16H16N2S/c1-2-18(12-14-6-4-3-5-7-14)15-8-10-16(11-9-15)19-13-17/h3-11H,2,12H2,1H3
(3) InChIKey: ISFGBUJGOHTLFM-UHFFFAOYAI