Benzoic acid,4-hydroxy-, phenyl ester supplier

Name
Phenylparaben
EINECS 241-698-9
CAS No. 17696-62-7
Article Data14
CAS DataBase
Density 1.25 g/cm³
Solubility
Melting Point 176 °C
Formula C₁₃H₁₀O₃
Boiling Point 391.6 °C at 760 mmHg
Molecular Weight 214.221
Flash Point 172.6 °C
Transport Information
Appearance
Safety 26
Risk Codes 36/38
Molecular Structure
Hazard Symbols Xi
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;
PSA 46.53000
LogP 2.61140

Benzoic acid,4-hydroxy-, phenyl ester 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

Product Name

Phenylparaben

Benzoic acid,4-hydroxy-, phenyl ester Specification

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