Benzyl 4-hydroxybenzoate

Base Information

• Chemical Name: Benzyl 4-hydroxybenzoate
• CAS No.: 94-18-8
• Molecular Formula: C14H12O3
• Molecular Weight: 228.247
• Hs Code.: 29181990
• European Community (EC) Number: 202-311-9
• NSC Number: 8080
• UNII: 8Y41DYV4VG
• DSSTox Substance ID: DTXSID9022526
• Nikkaji Number: J61.591I
• Wikidata: Q27116155
• NCI Thesaurus Code: C95327
• Metabolomics Workbench ID: 74824
• ChEMBL ID: CHEMBL447861
• Mol file: 94-18-8.mol

Synonyms:benzyl paraben;benzylparaben

Chemical Property of Benzyl 4-hydroxybenzoate

Chemical Property:

• Appearance/Colour: white to light yellow fine powder
• Vapor Pressure: 1.24E-06mmHg at 25°C
• Melting Point: 109-112 °C(lit.)
• Refractive Index: 1.5805
• Boiling Point: 389.8 °C at 760 mmHg
• PKA: 8.18±0.15(Predicted)
• Flash Point: 168 °C
• PSA: 46.53000
• Density: 1.224 g/cm³
• LogP: 2.74920
• Storage Temp.: Refrigerator
• Solubility.: ethanol: soluble25mg/mL, clear, colorless
• Water Solubility.: 92mg/L(25 oC)
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 228.078644241
• Heavy Atom Count: 17
• Complexity: 238

Purity/Quality:

≥98% ^*data from raw suppliers

Benzyl4-?Hydroxybenzoate(BenzylParaben) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)O
• Uses: preservative in cosmetics and pharmaceutical preparations Benzyl 4-hydroxybenzoate may be used as internal standard for the simultaneous analysis of non-steroidal anti-inflammatory drugs in human plasma and urine using microextraction by packed sorbent and HPLC method. It may be employed as internal standard for the HPLC determination of rutin, kaempferol, genistein, formononetin and biochanin A in Ononis spinosu roots.

Technology Process of Benzyl 4-hydroxybenzoate

There total 17 articles about Benzyl 4-hydroxybenzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

benzyl-4-(p-nitrobenzoyloxy)benzoate (24285-46-9) → Benzyl 4-hydroxybenzoate (94-18-8)

Guidance literature:

With sodium azide; In methanol; at 40 ℃; for 6h;

DOI:10.1021/ol016104b

Reference yield: 98.7%

→ Benzyl 4-hydroxybenzoate (94-18-8)

Guidance literature:

Reference yield: 95.0%

benzyl alcohol (100-51-6,185532-71-2) + 4-hydroxy-benzoic acid (99-96-7) → Benzyl 4-hydroxybenzoate (94-18-8)

Guidance literature:

With di(n-butyl)tin oxide; In 5,5-dimethyl-1,3-cyclohexadiene; at 180 - 195 ℃; for 5h; Reagent/catalyst; Temperature; Inert atmosphere;

upstream raw materials:

benzyl chloride

4-hydroxy-benzoic acid

benzyl bromide

methyl 4-hydroxylbenzoate

Downstream raw materials:

ethyl 11-<4-(benzyloxycarbonyl)phenyloxy>undecanoate

4-(Tetrahydro-pyran-2-yloxy)-benzoic acid benzyl ester

4-((2S,3R,4S,5R,6R)-3,4,5-Triacetoxy-6-acetoxymethyl-tetrahydro-pyran-2-yloxy)-benzoic acid benzyl ester

C₂₈H₃₀O₇

Refernces

• 1、 -. "SSTR5 ANTAGONISTS". Paragraph 00435; 00442. . Retrieved 2021/06/11.
• 2、 Yin, Weiyan,Pan, Xizhi,Leng, Wenxi,Chen, Jian,He, Haifeng. "The highly efficient air oxidation of aryl and alkyl boronic acids by a microwave-assisted protocol under transition metal-free conditions". supporting information. p. 4614 - 4618. Retrieved 2019/09/09.