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| CAS No.: | 96210-87-6 |
|---|---|
| Name: | BISPHENOL A-D16 |
| Molecular Structure: | |
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|
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| Formula: | C15D16O2 |
| Molecular Weight: | 244.38 |
| Synonyms: | BisphenolA-d16; |
| Density: | 1.224 g/cm3 |
| Melting Point: | 157-159 °C(lit.) |
| Boiling Point: | 400.8 °C at 760 mmHg |
| Flash Point: | 192.4 °C |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 36/37/38-41-62-43-37 |
| Safety: | 26-36-46-36/37/39 |
| PSA: | 40.46000 |
| LogP: | 3.42370 |
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Specification
The Phen-2,3,5,6-d4-ol-d,4,4'-[1-(methyl-d3)ethylidene-2,2,2-d3]bis- is an organic compound with the formula C15D16O2. The systematic name of this chemical is 4,4'-(2H6)propane-2,2-diyldi(2H5)phenol. With the CAS registry number 96210-87-6, it is also named as Bisphenol A-d16.
The other characteristics of Phen-2,3,5,6-d4-ol-d,4,4'-[1-(methyl-d3)ethylidene-2,2,2-d3]bis- can be summarized as: (1)ACD/LogP: 3.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.43; (4)ACD/LogD (pH 7.4): 3.43; (5)ACD/BCF (pH 5.5): 238.64; (6)ACD/BCF (pH 7.4): 237.55; (7)ACD/KOC (pH 5.5): 1752.23; (8)ACD/KOC (pH 7.4): 1744.19; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 68.16 cm3; (15)Molar Volume: 199.5 cm3; (16)Polarizability: 27.02×10-24 cm3; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.224 g/cm3; (19)Flash Point: 192.4 °C; (20)Enthalpy of Vaporization: 67.72 kJ/mol; (21)Boiling Point: 400.8 °C at 760 mmHg; (22)Vapour Pressure: 5.34E-07 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is not only irritating to eyes, respiratory system and skin, but also has risk risk to impaired fertility. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. If swallowed, seek medical advice immediately and show this container or label.
People can use the following data to convert to the molecule structure.
1. SMILES:[2H]c1c([2H])c(c([2H])c([2H])c1O[2H])C(c2c([2H])c([2H])c(O[2H])c([2H])c2[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
2. InChI:InChI=1/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3/i1D3,2D3,3D,4D,5D,6D,7D,8D,9D,10D/hD2
3. InChIKey:IISBACLAFKSPIT-MAJJRYNQEY