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| CAS No.: | 19241-20-4 |
|---|---|
| Name: | 3-ETHYLPHENYL ISOTHIOCYANATE |
| Molecular Structure: | |
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| Formula: | C9H9NS |
| Molecular Weight: | 163.243 |
| Synonyms: | Isothiocyanicacid, m-ethylphenyl ester (8CI);3-Ethylphenyl isothiocyanate; |
| EINECS: | 242-986-7 |
| Density: | 1.01 g/cm3 |
| Boiling Point: | 267.2 °C at 760 mmHg |
| Flash Point: | 116.8 °C |
| Hazard Symbols: |
 T
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 2810 |
| PSA: | 44.45000 |
| LogP: | 2.98330 |
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Specification
The Benzene, 1-ethyl-3-isothiocyanato-, with the CAS registry number 19241-20-4, is also known as 3-Ethylphenyl isothiocyanate. This chemical's molecular formula is C9H9NS and molecular weight is 163.24. What's more, its systematic name is 1-Ethyl-3-isothiocyanatobenzene. Besides, this chemical must be kept in cold storage.
Physical properties about Benzene, 1-ethyl-3-isothiocyanato- are: (1)ACD/LogP: 4.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.23; (4)ACD/LogD (pH 7.4): 4.23; (5)ACD/BCF (pH 5.5): 967.05; (6)ACD/BCF (pH 7.4): 967.05; (7)ACD/KOC (pH 5.5): 4770.72; (8)ACD/KOC (pH 7.4): 4770.72; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 51.66 cm3; (15)Molar Volume: 161.3 cm3; (16)Polarizability: 20.48×10-24 cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 1.01 g/cm3; (19)Flash Point: 116.8 °C; (20)Enthalpy of Vaporization: 48.49 kJ/mol; (21)Boiling Point: 267.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0136 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed.. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of 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: S=C=N/c1cccc(c1)CC
(2) InChI: InChI=1/C9H9NS/c1-2-8-4-3-5-9(6-8)10-7-11/h3-6H,2H2,1H3
(3) InChIKey: FRMFJQIVPNSSPX-UHFFFAOYAO