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Name |
Propane,1-bromo-3-isothiocyanato- |
EINECS | N/A |
CAS No. | 2799-73-7 | Density | 1.47 g/cm3 |
PSA | 44.45000 | LogP | 1.87420 |
Solubility | N/A | Melting Point |
N/A |
Formula | C4H6BrNS | Boiling Point | 231 °C at 760 mmHg |
Molecular Weight | 180.07 | Flash Point | 93.5 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | T | |
Synonyms |
Isothiocyanicacid, 3-bromopropyl ester (7CI);3-Bromopropyl isothiocyanate;1-Bromo-3-isothiocyanatopropane; |
Article Data | 2 |
The Propane,1-bromo-3-isothiocyanato-, with the CAS registry number 2799-73-7, is also known as 3-Bromopropyl isothiocyanate. This chemical's molecular formula is C4H6BrNS and formula weight is 180.07. What's more, its IUPAC name is 1-bromo-3-isothiocyanatopropane. It should be sealed and stored in a cool and dry place.
Physical properties of Propane,1-bromo-3-isothiocyanato- are: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/BCF (pH 5.5): 29.18; (5)ACD/KOC (pH 5.5): 389.36; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 44.45 Å2; (10)Index of Refraction: 1.548; (11)Molar Refractivity: 38.91 cm3; (12)Molar Volume: 122.4 cm3; (13)Surface Tension: 36.5 dyne/cm; (14)Density: 1.47 g/cm3; (15)Flash Point: 93.5 °C; (16)Enthalpy of Vaporization: 44.86 kJ/mol; (17)Boiling Point: 231 °C at 760 mmHg; (18)Vapour Pressure: 0.0969 mmHg at 25°C.
Uses of Propane,1-bromo-3-isothiocyanato-: it can be used to produce C10H15N4S3(1+)·Br(1-) by heating. It will need solvent benzene with the reaction time of 2 hours. The yield is about 86%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(CN=C=S)CBr
(2)InChI: InChI=1S/C4H6BrNS/c5-2-1-3-6-4-7/h1-3H2
(3)InChIKey: RIUVKCFFZBZEHS-UHFFFAOYSA-N