2-(2-Phenylethyl)benzoic acid
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2-(2-Phenylethyl)benzoic acid
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CAS No:
4890-85-1
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Formula:
C15H14O2
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Chemical Name:
2-(2-Phenylethyl)benzoic acid
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Synonyms:
Benzoic acid,2-(2-phenylethyl)-;Benzoic acid,o-phenethyl-;2-(2-Phenylethyl)benzoic acid;o-Phenethylbenzoic acid;2-(2-Phenethyl)benzoic acid;2-(Phenethyl)benzoic acid;2-Bibenzylcarboxylic acid
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CAS No:
Characteristics
37.3
4.38
white to off-white crystalline powder
1.2±0.1 g/cm3
210-211 °C
259 °C
168.8±13.9 °C
1.604
Safety Information
36/37/38
37/39-26
Xi
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 66 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-(2-Phenylethyl)benzoic acid Use and Manufacturing
It is derived from phthalic anhydride by condensation, hydrolysis, hydrogenation, and acid neutralization. (1) Condensation The condensation of phthalic anhydride and phenylacetic acid gives benzal phthalic anhydride. (2) Hydrolysis, hydrogenation, acid neutralization, benzal phthalic anhydride is hydrolyzed into o-phenylacetyl benzoate, and then hydrogenated to obtain o-β-phenethyl sodium benzoate, neutralized with hydrochloric acid, and refined by ethanol to obtain o-β-benzene Ethyl benzoic acid.
Intermediate for pharmaceutical amitriptyline.
Computed Properties
Molecular Weight:226.27
XLogP3:3.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:226.099379685
Monoisotopic Mass:226.099379685
Topological Polar Surface Area:37.3
Heavy Atom Count:17
Complexity:243
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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