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| CAS No.: | 135066-21-6 |
|---|---|
| Name: | 4-TERT-BUTOXYPHENYLACETIC ACID |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C12H16O3 |
| Molecular Weight: | 208.25 |
| Synonyms: | 4-tert-Butoxyphenylacetic acid; |
| Density: | 1.093 g/cm3 |
| Boiling Point: | 331.686 °C at 760 mmHg |
| Flash Point: | 123.81 °C |
| PSA: | 46.53000 |
| LogP: | 2.49100 |
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- Total:9 Page 1 of 1 1
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Specification
The Benzeneacetic acid, 4-(1, 1-dimethylethoxy)- has CAS registry number 135066-21-6. It belongs to the product category of Aromatic Phenylacetic Acids and Derivatives. This chemical's molecular formula is C12H16O3 and molecular weight is 208.25. What's more, its systematic name is 4-tert-Butoxyphenylacetic acid.
Physical properties about Benzeneacetic acid, 4-(1, 1-dimethylethoxy)- are: (1)ACD/LogP: 2.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 55; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 57.909 cm3; (15)Molar Volume: 190.447 cm3; (16)Polarizability: 22.957×10-24 cm3; (17)Surface Tension: 39.281 dyne/cm; (18)Density: 1.093 g/cm3; (19)Flash Point: 123.81 °C; (20)Enthalpy of Vaporization: 60.629 kJ/mol; (21)Boiling Point: 331.686 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of Benzeneacetic acid, 4-(1, 1-dimethylethoxy)-: this chemical is prepared by Methyl (p-tert-butoxy-phenyl)acetate at ambient temperature. The reaction needs reagent aq. 1N NaOH and solvent Dioxane. The reaction time is 3 hours. The yield is about 97 %.
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Uses of Benzeneacetic acid, 4-(1, 1-dimethylethoxy)-: it is used to produce other chemicals. For example, it is used to produce 4-tert-Butoxyphenylacetyl fluoride at ambient temperature. This reaction needs reagents Pyridine and Cyanuric fluoride. Meanwhile, it needs solvent Acetonitrile. The reaction time is 2 hours. The yield is about 99 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)Oc1ccc(cc1)CC(O)=O
(2) InChI: InChI=1/C12H16O3/c1-12(2,3)15-10-6-4-9(5-7-10)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
(3) InChIKey: XKDCCGWJZGTHPO-UHFFFAOYAK