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CAS No.: | 6547-53-1 |
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Name: | 4-BENZYLOXYPHENYLACETIC ACID |
Article Data: | 53 |
Molecular Structure: | |
Formula: | C15H14O3 |
Molecular Weight: | 242.274 |
Synonyms: | 4-(Phenylmethoxy)benzeneacetic acid;Aceticacid, [p-(benzyloxy)phenyl]- (7CI,8CI);2-(4-Benzyloxyphenyl)acetic acid;4-Benzyloxyphenylacetic acid;NSC 134561;p-Benzyloxyphenylacetic acid; |
EINECS: | 229-463-9 |
Density: | 1.201 g/cm3 |
Melting Point: | 119-123 °C(lit.) |
Boiling Point: | 418.8 °C at 760 mmHg |
Flash Point: | 158.5 °C |
Solubility: | 89.9mg/L(25 oC) |
Appearance: | White crystalline powder |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36 |
PSA: | 46.53000 |
LogP: | 2.89270 |
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The Benzeneacetic acid,4-(phenylmethoxy)-, with the CAS registry number 6547-53-1, is also known as p-Benzyloxyphenylacetic acid. It belongs to the product categories of Aromatic Phenylacetic Acids and Derivatives; Benzene series; Carbonyl Compounds; Carboxylic Acids. Its EINECS number is 229-463-9. This chemical's molecular formula is C15H14O3 and formula weight is 242.27. What's more, its IUPAC name is 2-(4-phenylmethoxyphenyl)acetic acid.
Physical properties of Benzeneacetic acid,4-(phenylmethoxy)- are: (1)ACD/LogP: 3.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 0.18; (5)ACD/BCF (pH 5.5): 10.34; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 90.64; (8)ACD/KOC (pH 7.4): 1.44; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 68.53 cm3; (15)Molar Volume: 201.5 cm3; (16)Surface Tension: 49.4 dyne/cm; (17)Density: 1.201 g/cm3; (18)Flash Point: 158.5 °C; (19)Enthalpy of Vaporization: 70.9 kJ/mol; (20)Boiling Point: 418.8 °C at 760 mmHg; (21)Vapour Pressure: 9.16E-08 mmHg at 25°C.
Preparation: this chemical can be prepared by benzyl 4-benzyloxyphenylacetate which is a hydrolysis reaction. This reaction will need reagent aq. KOH and solvent methanol, tetrahydrofuran. The reaction temperature is 20°C. The yield is about 85%.
Uses of Benzeneacetic acid,4-(phenylmethoxy)-: it can be used to produce p-(benzyloxy)phenethyl alcohol. It will need reagent BH3 and solvent tetrahydrofuran. The yield is about 92.7%.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. It is also irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Besides, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)CC(=O)O
(2)InChI: InChI=1S/C15H14O3/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)
(3)InChIKey: XJHGAJLIKDAOPE-UHFFFAOYSA-N