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| CAS No.: | 93951-73-6 |
|---|---|
| Name: | 2-Chlorophenol-3,4,5,6-D4 |
| Molecular Structure: | |
|
|
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| Formula: | C6HClD4O |
| Molecular Weight: | 132.58 |
| Synonyms: | 2-chlorophenol-d4;2-chlorophenol (ring-d4);2-chlorophenol-3,4,5,6-d4, 98 atom % d; |
| Density: | 1.328 g/cm3 |
| Melting Point: | 8 °C(lit.) |
| Boiling Point: | 175 °C at 760 mmHg |
| Flash Point: | 63.9 °C |
| Hazard Symbols: |
 C, N, Xn
|
| Risk Codes: | 20/21-25-34-51/53-20/21/22 |
| Safety: | 26-27-36/37/39-45-61-28 |
| PSA: | 20.23000 |
| LogP: | 2.04560 |
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Specification
This chemical is called 2-Chlorophenol-3,4,5,6-D4, and it can also be named as 2-Chlorophenol-D4. With the CAS number of 93951-73-6, its IUPAC name is 2-chloro(2H4)phenol. In addition, its molecular formula is C6HClD4O. Especially, it should be sealed in the container which should be kept cool and dry. And this chemical should be far away from chloride or anhydride.
Other characteristics can be summarised by followings: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.04; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 20.83; (6)ACD/BCF (pH 7.4): 19.31; (7)ACD/KOC (pH 5.5): 305.78; (8)ACD/KOC (pH 7.4): 283.45; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 33.02 cm3; (15)Molar Volume: 99.8 cm3; (16)Polarizability: 13.09×10-24 cm3; (17)Surface Tension: 44.7 dyne/cm; (18)Density: 1.328 g/cm3; (19)Flash Point: 63.9 °C; (20)Enthalpy of Vaporization: 42.82 kJ/mol; (21)Boiling Point: 175 °C at 760 mmHg; (22)Vapour Pressure: 0.875 mmHg at 25°C.
Note: This chemical is corrosive and toxic, so when you are using this chemical, you should wear suitable protective clothing, gloves and eye/face protectionbe. It is harmful by inhalation and in contact with skin, and it will causes burns. After contact with skin, wash immediately with plenty of soap-suds. It's also toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment, so avoid releasing it to the environment, if you are using it , please refer to special instructions and safety data sheets. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. If in an accident or feel unwell, take off immediately all contaminated clothing and seek medical advice immediately (show the label whenever possible.).
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]c1c([2H])c([2H])c([2H])c(Cl)c1O
(2)InChI: InChI=1/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H/i1D,2D,3D,4D
(3)InChIKey: ISPYQTSUDJAMAB-RHQRLBAQET
(4)Std. InChI: InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H/i1D,2D,3D,4D
(5)Std. InChIKey: ISPYQTSUDJAMAB-RHQRLBAQSA-N