Propane,1-bromo-3-isothiocyanato- supplier

Name
3-BROMOPROPYL ISOTHIOCYANATE
EINECS
CAS No. 2799-73-7
Article Data2
CAS DataBase
Density 1.47 g/cm³
Solubility
Melting Point
Formula C₄H₆BrNS
Boiling Point 231 °C at 760 mmHg
Molecular Weight 180.07
Flash Point 93.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols T
Synonyms Isothiocyanicacid, 3-bromopropyl ester (7CI);3-Bromopropyl isothiocyanate;1-Bromo-3-isothiocyanatopropane;
PSA 44.45000
LogP 1.87420

Propane,1-bromo-3-isothiocyanato- Specification

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

Product Name

3-BROMOPROPYL ISOTHIOCYANATE

Propane,1-bromo-3-isothiocyanato- Specification

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