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| CAS No.: | 3114-55-4 |
|---|---|
| Name: | CHLOROBENZENE-D5 |
| Article Data: | 4 |
| Molecular Structure: | |
|
|
|
| Formula: | C6ClD5 |
| Molecular Weight: | 117.519 |
| Synonyms: | Benzene-d5,chloro- (7CI,8CI,9CI);Chlorobenzene-d5;Chloropentadeuterobenzene;Perdeuteriochlorobenzene; |
| EINECS: | 221-482-0 |
| Density: | 1.159 g/cm3 |
| Melting Point: | -46oC |
| Boiling Point: | 131.7 °C at 760 mmHg |
| Flash Point: | 23.9 °C |
| Solubility: | Not miscible with water. |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 Xn, N
|
| Risk Codes: | 10-20-51/53 |
| Safety: | 24/25-61 |
| Transport Information: | UN 1134 3 |
| PSA: | 0.00000 |
| LogP: | 2.34000 |
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Specification
The Chlorobenzene-D5 with the CAS number 3114-55-4 is also called Benzene-1,2,3,4,5-d5,6-chloro-. The IUPAC name is 1-chloro-2,3,4,5,6-pentadeuteriobenzene. Its EINECS registry number is 221-482-0. The molecular formula is C6ClD5. This chemical belongs to the following product categories: (1)Alpha Sort; (2)C; (3)CAlphabetic; (4)CH; (5)Volatiles/ Semivolatiles. This chemical should be stored at 2-8°C.
The properties of the chemical are: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.81; (4)ACD/LogD (pH 7.4): 2.81; (5)ACD/BCF (pH 5.5): 80.94; (6)ACD/BCF (pH 7.4): 80.94; (7)ACD/KOC (pH 5.5): 808.1; (8)ACD/KOC (pH 7.4): 808.1; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 31.14 cm3; (15)Molar Volume: 101.3 cm3; (16)Polarizability: 12.34×10-24cm3; (17)Surface Tension: 33 dyne/cm; (18)Enthalpy of Vaporization: 35.19 kJ/mol; (19)Vapour Pressure: 11.2 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]c1c([2H])c([2H])c([2H])c(Cl)c1[2H]
(2)InChI: InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
(3)InChIKey: MVPPADPHJFYWMZ-RALIUCGRED