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Butane-1,1,2,2,3,3,4,4-d8,1,4-dichloro- (9CI)

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Name

Butane-1,1,2,2,3,3,4,4-d8,1,4-dichloro- (9CI)

EINECS N/A
CAS No. 83547-96-0 Density 1.151 g/cm3
PSA 0.00000 LogP 2.24420
Solubility Insoluble in water. Melting Point -38 °C(lit.)
Formula C4Cl2D8 Boiling Point 153.9 °C at 760 mmHg
Molecular Weight 135.06 Flash Point 40.8 °C
Transport Information UN 1993 3/PG 3 Appearance Colorless liquid
Safety 16-26-36/37/39 Risk Codes 10-36/37/38
Molecular Structure Molecular Structure of 83547-96-0 (1,4-DICHLOROBUTANE-D8) Hazard Symbols IrritantXi
Synonyms

1,4-DICHLOROBUTANE-D8;

 

Butane-1,1,2,2,3,3,4,4-d8,1,4-dichloro- (9CI) Specification

The Butane-1,1,2,2,3,3,4,4-d8,1,4-dichloro- (9CI), with the CAS registry number 83547-96-0, is also called 1,4-Dichlorobutane-d8. It is a kind of colorless liquid, and may have sweet smell. It belongs to the following product categories: Alphabetical Listings; D; Stable Isotopes. And the molecular formula of the chemical is C4Cl2D8.

The characteristics of Butane-1,1,2,2,3,3,4,4-d8,1,4-dichloro- (9CI) are as followings: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 29.65; (6)ACD/BCF (pH 7.4): 29.65; (7)ACD/KOC (pH 5.5): 393.85; (8)ACD/KOC (pH 7.4): 393.85; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: Å2; (13)Index of Refraction: 1.429; (14)Molar Refractivity: 30.27 cm3; (15)Molar Volume: 117.3 cm3; (16)Polarizability: 12×10-24cm3; (17)Surface Tension: 27.2 dyne/cm; (18)Density: 1.151 g/cm3; (19)Flash Point: 40.8 °C; (20)Enthalpy of Vaporization: 37.46 kJ/mol; (21)Boiling Point: 153.9 °C at 760 mmHg; (22)Vapour Pressure: 4.18 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It is a kind of flammable chemical which irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Keep away from sources of ignition - No smoking; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [2H]C([2H])(C([2H])([2H])C(Cl)([2H])[2H])C(Cl)([2H])[2H]
(2)InChI: InChI=1/C4H8Cl2/c5-3-1-2-4-6/h1-4H2/i1D2,2D2,3D2,4D2
(3)InChIKey: KJDRSWPQXHESDQ-SVYQBANQET

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