2-Butenoyl isothiocyanate supplier

Name
Crotonyl isothiocyanate
EINECS
CAS No. 60034-28-8
Density 1.03 g/cm³
Solubility
Melting Point
Formula C₅H₅NOS
Boiling Point 178 °C at 760 mmHg
Molecular Weight 127.16
Flash Point 61.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Crotonicacid, anhydride with isothiocyanic acid (6CI);(E)-But-2-enoyl isothiocyanate;Crotonyl isothiocyanate;(2E)-But-2-enoyl isothiocyanate;2-Butenoyl isothiocyanate, (2E)-;(2E)-2-Butenoyl isothiocyanate;
PSA 61.52000
LogP 1.19190

2-Butenoyl isothiocyanate Specification

The 2-Butenoyl isothiocyanate, with the CAS registry number 60034-28-8, is also known as Crotonyl isothiocyanate. This chemical's molecular formula is C₅H₅NOS and molecular weight is 127.16. What's more, its IUPAC name is (E)-but-2-enoyl isothiocyanate.

Physical properties of 2-Butenoyl isothiocyanate are: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 61.52 Å²; (7)Index of Refraction: 1.51; (8)Molar Refractivity: 36.63 cm³; (9)Molar Volume: 122.4 cm³; (10)Polarizability: 14.52×10^-24cm³; (11)Surface Tension: 33.2 dyne/cm; (12)Density: 1.03 g/cm³; (13)Flash Point: 61.4 °C; (14)Enthalpy of Vaporization: 41.43 kJ/mol; (15)Boiling Point: 178 °C at 760 mmHg; (16)Vapour Pressure: 1.01 mmHg at 25°C.

Uses of 2-Butenoyl isothiocyanate: it can be used to produce 6-methyl-2-thioxo-[1,3]thiazinan-4-one at the temperature of 3 °C. It will need solvents acetone, H₂O with the reaction time of 10 min. The yield is about 74%.

2-Butenoyl isothiocyanate can be used to produce 6-methyl-2-thioxo-[1,3]thiazinan-4-one at the temperature of 3 °C

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC=CC(=O)N=C=S
(2)Isomeric SMILES: C/C=C/C(=O)N=C=S
(3)InChI: InChI=1S/C5H5NOS/c1-2-3-5(7)6-4-8/h2-3H,1H3/b3-2+
(4)InChIKey: GGYYXENTGJDZTN-NSCUHMNNSA-N

Product Name

Crotonyl isothiocyanate

2-Butenoyl isothiocyanate Specification

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