Basic information
- Name:
Propane-1,1,1,3,3-d5,3-bromo- (9CI)
- CAS No.:
163400-20-2
- Molecular Structure:
- Formula:
- C3H2BrD5
- Molecular Weight:
- 128.02
- Synonyms:
- 1-Bromo(1,1,3,3,3-2H5)propane;
- Density:
- 1.403 g/cm3
- Melting Point:
- -110 °C(lit.)
- Boiling Point:
- 71.71 °C at 760 mmHg
- Flash Point:
- 25.556 °C
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Specification
The CAS registry number of Propane-1,1,1,3,3-d5,3-bromo- (9CI) is 163400-20-2. This chemical is also named as 1-Bromopropane-1,1,3,3,3-d5. In addition, its molecular formula is C3H2BrD5 and molecular weight is 128.02. Its systematic name is called 1-Bromo(1,1,3,3,3-2H5)propane.
Physical properties about Propane-1,1,1,3,3-d5,3-bromo- (9CI) are: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.319; (4)ACD/LogD (pH 7.4): 2.319; (5)ACD/BCF (pH 5.5): 34.06; (6)ACD/BCF (pH 7.4): 34.06; (7)ACD/KOC (pH 5.5): 434.907; (8)ACD/KOC (pH 7.4): 434.907; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.432; (13)Molar Refractivity: 23.679 cm3; (14)Molar Volume: 91.238 cm3; (15)Surface Tension: 24.821 dyne/cm; (16)Density: 1.403 g/cm3; (17)Flash Point: 25.556 °C; (18)Enthalpy of Vaporization: 29.84 kJ/mol; (19)Boiling Point: 71.71 °C at 760 mmHg; (20)Vapour Pressure: 133.432 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])([2H])CC([2H])([2H])Br
(2)InChI: InChI=1/C3H7Br/c1-2-3-4/h2-3H2,1H3/i1D3,3D2
(3)InChIKey: CYNYIHKIEHGYOZ-WNWXXORZEC