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CAS No.: | 51784-10-2 |
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Name: | 2,3-DIBROMOPROPYL ISOTHIOCYANATE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C4H5Br2NS |
Molecular Weight: | 258.964 |
Synonyms: | Isothiocyanicacid, 2,3-dibromopropyl ester (7CI);2,3-Dibromopropyl isothiocyanate;NSC158369; |
Density: | 1.91 g/cm3 |
Boiling Point: | 271.8 °C at 760 mmHg |
Flash Point: | 118.2 °C |
Hazard Symbols: | T |
PSA: | 44.45000 |
LogP: | 2.24760 |
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The CAS registry number of Propane,1,2-dibromo-3-isothiocyanato- is 51784-10-2. This chemical is also named as 2,3-Dibromopropyl isothiocyanate. In addition, its molecular formula is C4H5Br2NS and molecular weight is 258.96. Its systematic name and IUPAC name are the same which is called 1,2-dibromo-3-isothiocyanatopropane. This chemical is toxic if swallowed.
Physical properties about Propane,1,2-dibromo-3-isothiocyanato- are: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.03; (4)ACD/LogD (pH 7.4): 3.03; (5)ACD/BCF (pH 5.5): 118.69; (6)ACD/BCF (pH 7.4): 118.69; (7)ACD/KOC (pH 5.5): 1062.84; (8)ACD/KOC (pH 7.4): 1062.84; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.604; (13)Molar Refractivity: 46.46 cm3; (14)Molar Volume: 135 cm3; (15)Surface Tension: 42.2 dyne/cm; (16)Density: 1.91 g/cm3; (17)Flash Point: 118.2 °C; (18)Enthalpy of Vaporization: 48.95 kJ/mol; (19)Boiling Point: 271.8 °C at 760 mmHg; (20)Vapour Pressure: 0.0105 mmHg at 25°C.
Uses of Propane,1,2-dibromo-3-isothiocyanato-: it can be used to produce (5-bromomethyl-4,5-dihydro-thiazol-2-yl)-phenyl-amine; hydrobromide and 2-anilino-5-bromo-5,6-dihydro-4H-1,3-thiazine hydrorobromide. It will need reagent 0.5 M aq. NaOH and solvent diethyl ether with reaction time of hours. The yield is about 26 %.
You can still convert the following datas into molecular structure:
(1)SMILES: BrC(CBr)C/N=C=S
(2)InChI: InChI=1/C4H5Br2NS/c5-1-4(6)2-7-3-8/h4H,1-2H2
(3)InChIKey: AFQQAAKQKFCSPQ-UHFFFAOYAQ