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| CAS No.: | 108561-00-8 |
|---|---|
| Name: | P-CRESOL-D3 (METHYL-D3) |
| Molecular Structure: | |
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| Formula: | C7H5D3O |
| Molecular Weight: | 111.116 |
| Synonyms: | 4-Methylphenol; |
| Density: | 1.067 g/cm3 |
| Boiling Point: | 201.979 °C at 760 mmHg |
| Flash Point: | 80.965 °C |
| PSA: | 20.23000 |
| LogP: | 1.70060 |
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- Total:15 Page 1 of 1 1
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Specification
The Phenol, 4-(methyl-d3)-(9CI), with the CAS registry number of 108561-00-8, is also known as 4-Methylphenol. This chemical's molecular formula is C7H5D3O and molecular weight is 111.16. What's more, its systematic name is 4-(2H3)Methylphenol.
Physical properties about the Phenol, 4-(methyl-d3)-(9CI) are: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.066; (4)ACD/LogD (pH 7.4): 2.066; (5)ACD/BCF (pH 5.5): 21.894; (6)ACD/BCF (pH 7.4): 21.861; (7)ACD/KOC (pH 5.5): 316.972; (8)ACD/KOC (pH 7.4): 316.494; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 32.959 cm3; (15)Molar Volume: 104.139 cm3; (16)Surface Tension: 38.815 dyne/cm; (17)Density: 1.067 g/cm3; (18)Flash Point: 80.965 °C; (19)Enthalpy of Vaporization: 45.61 kJ/mol; (20)Boiling Point: 201.979 °C at 760 mmHg; (21)Vapour Pressure: 0.211 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [2H]C([2H])([2H])c1ccc(cc1)O
(2) InChI: InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3/i1D3
(3) InChIKey: IWDCLRJOBJJRNH-FIBGUPNXEK