Ethoxycarbonyl isothiocyanate supplier

Name
ETHOXYCARBONYL ISOTHIOCYANATE
EINECS 240-318-9
CAS No. 16182-04-0
Article Data56
CAS DataBase
Density 1.16 g/cm³
Solubility
Melting Point
Formula C₄H₅NO₂S
Boiling Point 155.3 °C at 760 mmHg
Molecular Weight 131.155
Flash Point 50.6 °C
Transport Information UN 2929 6.1/PG 2
Appearance light yellow oil
Safety 23-26-36/37/39-45
Risk Codes 23-36/37/38-42
Molecular Structure
Hazard Symbols T, Xi
Synonyms Carbonicacid, ethyl ester, anhydride with isothiocyanic acid (7CI);Carbonic acid,monoanhydride with isothiocyanic acid, ethyl ester (8CI);Carbethoxyisothiocyanate;Carbonic acid ethyl ester isothiocyanate;Ethoxycarbonyl mustard oil;Ethylisothiocyanatocarbonate;Ethyl isothiocyanatoformate;NSC 158480;
PSA 70.75000
LogP 1.24570

Ethoxycarbonyl isothiocyanate Specification

The Ethoxycarbonyl isothiocyanate with cas registry number of 16182-04-0 is light yellow oil. It is sensitive to moisture and lachrymatory. This chemical is a kind of miscellaneous reagents. Its IUPAC name is called ethyl N-(sulfanylidenemethylidene)carbamate. And its systematic name is called ethyl carbonisothiocyanatidate. It has an EINECS registry number which is called 240-318-9. It should be stored at temperature of 2-8°C.

The physical properties about this chemical are: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.03; (4)ACD/LogD (pH 7.4): 2.03; (5)ACD/BCF (pH 5.5): 20.62; (6)ACD/BCF (pH 7.4): 20.62; (7)ACD/KOC (pH 5.5): 303.67; (8)ACD/KOC (pH 7.4): 303.67; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.503; (13)Molar Refractivity: 33.41 cm³; (14)Molar Volume: 112.8 cm³; (15)Surface Tension: 35 dyne/cm; (16)Density: 1.16 g/cm³; (17)Flash Point: 50.6 °C; (18)Enthalpy of Vaporization: 39.2 kJ/mol; (19)Boiling Point: 155.3 °C at 760 mmHg; (20)Vapour Pressure: 3.05 mmHg at 25°C ; (21)Refractive index: 1.500.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic by inhalation which may cause sensitization. It is also irritating to eyes, respiratory system and skin. Therefore, when you are using it, it is better to wear suitable protective clothing, gloves and eye/face protection and do not breathe vapour. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Or if you feel unwell, seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)/N=C=S;
(2)InChI: InChI=1/C4H5NO2S/c1-2-7-4(6)5-3-8/h2H2,1H3;
(3)InChIKey: BDTDECDAHYOJRO-UHFFFAOYAF

Product Name

ETHOXYCARBONYL ISOTHIOCYANATE

Ethoxycarbonyl isothiocyanate Specification

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