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17696-62-7

Basic Information
CAS No.: 17696-62-7
Name: Phenylparaben
Article Data: 14
Molecular Structure:
Molecular Structure of 17696-62-7 (Phenylparaben)
Formula: C13H10O3
Molecular Weight: 214.221
Synonyms: Benzoicacid, p-hydroxy-, phenyl ester (7CI,8CI);4-(Phenoxycarbonyl)phenol;4-Hydroxybenzoic acid phenyl ester;Phenyl 4-hydroxybenzoate;Phenylp-hydroxybenzoate;p-Hydroxybenzoic acid phenyl ester;
EINECS: 241-698-9
Density: 1.25 g/cm3
Melting Point: 176 °C
Boiling Point: 391.6 °C at 760 mmHg
Flash Point: 172.6 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/38
Safety: 26
PSA: 46.53000
LogP: 2.61140
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  • Benzoic acid,4-hydroxy-, phenyl ester

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    17696-62-7

    Benzoic acid,4-hydroxy-, phenyl ester

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Specification

The Benzoic acid,4-hydroxy-, phenyl ester, with the CAS registry number 17696-62-7 and EINECS registry number 241-698-9, has the systematic name of phenyl 4-hydroxybenzoate. It is a kind of irritant chemical, and belongs to the following product categories: Aromatic Esters; Functional Materials; Liquid Crystals & Related Compounds; Phenyl Esters (Liquid Crystals). The molecular formula of the chemical is C13H10O3.

The characteristics of Benzoic acid,4-hydroxy-, phenyl ester are as followings: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.22; (4)ACD/LogD (pH 7.4): 3.21; (5)ACD/BCF (pH 5.5): 166.19; (6)ACD/BCF (pH 7.4): 161.68; (7)ACD/KOC (pH 5.5): 1352.29; (8)ACD/KOC (pH 7.4): 1315.63; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 59.77 cm3; (15)Molar Volume: 171.2 cm3; (16)Polarizability: 23.69×10-24cm3; (17)Surface Tension: 51.8 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 172.6 °C; (20)Enthalpy of Vaporization: 66.62 kJ/mol; (21)Boiling Point: 391.6 °C at 760 mmHg; (22)Vapour Pressure: 1.08E-06 mmHg at 25°C. 

Uses of Benzoic acid,4-hydroxy-, phenyl ester: It can react with succinyl dichloride to produce succinic acid bis-(4-phenoxycarbonyl-phenyl) ester. This reaction will need reagent triethylamine, and the menstruum CH2Cl2. The reaction time is 4 hours with heating, and the yield is about 49.7%. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Oc1ccccc1)c2ccc(O)cc2
(2)InChI: InChI=1/C13H10O3/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9,14H
(3)InChIKey: GJLNWLVPAHNBQN-UHFFFAOYAX