Name: 2-BROMOETHYL ISOTHIOCYANATE
SKU: 1483-41-6

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Basic Information

Molecular Structure:
CAS No.:	1483-41-6
Name:	2-BROMOETHYL ISOTHIOCYANATE
Article Data:	3

Formula:	C₃H₄BrNS
Molecular Weight:	166.041
Synonyms:	Isothiocyanicacid, 2-bromoethyl ester (8CI);1-Bromo-2-isothiocyanatoethane;2-Bromoethylisothiocyanate;
EINECS:	-0
Density:	1.56 g/cm³
Melting Point:	102-108 °C
Boiling Point:	211.8 °C at 760 mmHg
Flash Point:	81.9 °C
Hazard Symbols:	C
Risk Codes:	20/21/22-36/37/38
Safety:	23-36/37/39
PSA:	44.45000
LogP:	1.48410

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Specification

The Ethane,1-bromo-2-isothiocyanato- is an organic compound with the formula C₃H₄BrNS. The IUPAC name of this chemical is 1-Bromo-2-isothiocyanatoethane. With the CAS registry number 1483-41-6, it is also named as 2-Bromoethyl isothiocyanate. Besides, it should be kept away from the oxide.

Physical properties about Ethane,1-bromo-2-isothiocyanato- are: (1)ACD/LogP: 1.92; (2)ACD/LogD (pH 5.5): 1.92; (3)ACD/LogD (pH 7.4): 1.92; (4)ACD/BCF (pH 5.5): 16.85; (5)ACD/BCF (pH 7.4): 16.85; (6)ACD/KOC (pH 5.5): 262.75; (7)ACD/KOC (pH 7.4): 262.75; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 44.45 Å²; (11)Index of Refraction: 1.559; (12)Molar Refractivity: 34.3 cm³; (13)Molar Volume: 106.1 cm³; (14)Polarizability: 13.59×10^-24 cm³; (15)Surface Tension: 37.2 dyne/cm; (16)Density: 1.56 g/cm³; (17)Flash Point: 81.9 °C; (18)Enthalpy of Vaporization: 42.98 kJ/mol; (19)Boiling Point: 211.8 °C at 760 mmHg; (20)Vapour Pressure: 0.26 mmHg at 25 °C.

Preparation: this chemical can be prepared by 2-Bromo-ethylamine; hydrobromide. This reaction will need reagent Et₃N and solvent CHCl₃. The reaction time is 2 hours. The yield is about 53%.

Uses of Ethane,1-bromo-2-isothiocyanato-: it can be used to produce 2-(4-Methoxy-phenoxy)-4,5-dihydro-thiazole. It will need solvent benzene with reaction time of 3 hours. The yield is about 61%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are 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)InChI: InChI=1/C3H4BrNS/c4-1-2-5-3-6/h1-2H2
(2)InChIKey: SGJVENMTWFTZOJ-UHFFFAOYAD
(3)Std. InChI: InChI=1S/C3H4BrNS/c4-1-2-5-3-6/h1-2H2
(4)Std. InChIKey: SGJVENMTWFTZOJ-UHFFFAOYSA-N