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Basic Information
CAS No.: 120404-22-0
Name: 1,3-DIBROMOPROPANE-D6
Molecular Structure:
Molecular Structure of 120404-22-0 (1,3-DIBROMOPROPANE-D6)
Formula: C3Br2D6
Molecular Weight: 207.841
Synonyms: 1,3-Dibromo(2H6)propane;
Density: 1.991 g/cm3
Melting Point: -34 °C(lit.)
Boiling Point: 166.999 °C at 760 mmHg
Flash Point: 54.444 °C
Hazard Symbols: Xn,N
Risk Codes: 10-22-38-51/53
Safety: 16-26-36-61
PSA: 0.00000
LogP: 2.16630
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Specification

The CAS registry number of Propane-1,1,2,2,3,3-d6,1,3-dibromo- (9CI) is 120404-22-0. It belongs to the product categories of Alphabetical Listings; Stable Isotopes. This chemical is also named as 1,3-Dibromopropane-d6. In addition, its molecular formula is C3Br2D6 and molecular weight is 207.92. Its systematic name is called 1,3-Dibromo(2H6)propane.

Physical properties about Propane-1,1,2,2,3,3-d6,1,3-dibromo- (9CI) are: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.529; (4)ACD/LogD (pH 7.4): 2.529; (5)ACD/BCF (pH 5.5): 49.237; (6)ACD/BCF (pH 7.4): 49.237; (7)ACD/KOC (pH 5.5): 566.182; (8)ACD/KOC (pH 7.4): 566.182; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.514; (13)Molar Refractivity: 31.411 cm3; (14)Molar Volume: 104.419 cm3; (15)Surface Tension: 36.006 dyne/cm; (16)Density: 1.991 g/cm3; (17)Flash Point: 54.444 °C; (18)Enthalpy of Vaporization: 38.688 kJ/mol; (19)Boiling Point: 166.999 °C at 760 mmHg; (20)Vapour Pressure: 2.29 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])(C([2H])([2H])Br)C([2H])([2H])Br
(2)InChI: InChI=1/C3H6Br2/c4-2-1-3-5/h1-3H2/i1D2,2D2,3D2
(3)InChIKey: VEFLKXRACNJHOV-NMFSSPJFET