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| CAS No.: | 84381-54-4 |
|---|---|
| Name: | 4-DIETHYLAMINOPHENYL ISOTHIOCYANATE |
| Article Data: | 4 |
| Molecular Structure: | |
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|
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| Formula: | C11H14N2S |
| Molecular Weight: | 206.312 |
| Synonyms: | 4-Diethylaminophenylisothiocyanate;Benzenamine, N,N-diethyl-4-isothiocyanato-;N,N-Diethyl-4-isothiocyanatoaniline;4-Diethylaminophenyl isothiocyanate; |
| Density: | 1.01 g/cm3 |
| Melting Point: | 27 °C |
| Boiling Point: | 329.9 °C at 760 mmHg |
| Flash Point: | 153.3 °C |
| Hazard Symbols: |
 T
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | 2811 |
| PSA: | 47.69000 |
| LogP: | 3.26710 |
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Specification
The Benzenamine,N,N-diethyl-4-isothiocyanato-, with the CAS registry number 84381-54-4, has the systematic name and IUPAC name of N,N-diethyl-4-isothiocyanatoaniline. It is a kind of moisture sensitive, and should kept cold. The molecular formula of the chemical is C11H14N2S.
The characteristics of Benzenamine,N,N-diethyl-4-isothiocyanato- are as followings: (1)ACD/LogP: 5.02; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.75; (4)ACD/LogD (pH 7.4): 5.02; (5)ACD/BCF (pH 5.5): 2055.47; (6)ACD/BCF (pH 7.4): 3813.98; (7)ACD/KOC (pH 5.5): 6844.15; (8)ACD/KOC (pH 7.4): 12699.51; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 47.69 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 64.65 cm3; (15)Molar Volume: 203.5 cm3; (16)Polarizability: 25.63×10-24cm3; (17)Surface Tension: 34 dyne/cm; (18)Density: 1.01 g/cm3; (19)Flash Point: 153.3 °C; (20)Enthalpy of Vaporization: 57.25 kJ/mol; (21)Boiling Point: 329.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000172 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and sking, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C=N/c1ccc(N(CC)CC)cc1
(2)InChI: InChI=1/C11H14N2S/c1-3-13(4-2)11-7-5-10(6-8-11)12-9-14/h5-8H,3-4H2,1-2H3
(3)InChIKey: PGWXUTHWTCRUAM-UHFFFAOYAV