Monobenzyl phthalate

Base Information

• Chemical Name: Monobenzyl phthalate
• CAS No.: 2528-16-7
• Molecular Formula: C15H12O4
• Molecular Weight: 256.258
• Hs Code.: 29173410
• European Community (EC) Number: 219-771-1
• NSC Number: 402008
• UNII: 27NM8BNV1K
• DSSTox Substance ID: DTXSID9043938
• Nikkaji Number: J107.323K
• Wikipedia: Monobenzyl_phthalate
• Wikidata: Q26840961
• Metabolomics Workbench ID: 74834
• ChEMBL ID: CHEMBL1466083
• Mol file: 2528-16-7.mol

Synonyms:mono-benzyl phthalate;mono-benzyl phthalate, calcium salt;phthalic acid monobenzyl ester

Chemical Property of Monobenzyl phthalate

Chemical Property:

• Appearance/Colour: White Solid
• Melting Point: 106 °C
• Refractive Index: 1.4872 (estimate)
• Boiling Point: 441.07 °C at 760 mmHg
• PKA: 3.37±0.36(Predicted)
• Flash Point: 167.839 °C
• PSA: 63.60000
• Density: 1.278 g/cm³
• LogP: 2.74180
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 256.07355886
• Heavy Atom Count: 19
• Complexity: 320

Purity/Quality:

98%,99%, ^*data from raw suppliers

Monobenzyl Phthalate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O
• Uses: Phthalate metabolite, which has been shown to influence preterm deliveries.

Technology Process of Monobenzyl phthalate

There total 12 articles about Monobenzyl phthalate 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%

phthalic anhydride (85-44-9) + benzyl alcohol (100-51-6,185532-71-2) → o-(benzyloxycarbonyl)benzoic acid (2528-16-7)

Guidance literature:

In pyridine; benzene; at 100 ℃; for 2h;

DOI:10.1039/c0cc02587a

Reference yield: 95.0%

phthalic acid 1-benzyl ester 2-tert-butyl ester → o-(benzyloxycarbonyl)benzoic acid (2528-16-7)

Guidance literature:

With ytterbium(III) triflate; In nitromethane; at 45 - 50 ℃; for 12h;

Reference yield: 92.0%

benzyl 4-methoxybenzyl phthalate (1575722-30-3) → o-(benzyloxycarbonyl)benzoic acid (2528-16-7)

Guidance literature:

With proton-exchanged montmorillonite; In dichloromethane; at 20 ℃;

DOI:10.1016/j.tet.2014.01.064

upstream raw materials:

phthalic anhydride

3,6-bis-benzyloxy-2,5-dihydro-pyrazine

benzyl alcohol

Monomethyl phthalate

Downstream raw materials:

O-(2-Benzyloxycarbonyl-benzoyl)-α-hydroxy-isovaleriansaeure-tert.-butylester

O-(2-Benzyloxycarbonyl-benzoyl)-α-hydroxy-isovaleriansaeure-cyanmethylester

C₄₇H₅₁N₅O₁₀

C₄₅H₅₈O₅

Refernces

• 1、 Porel, Mintu,Ottaviani, M. Francesca,Jockusch, Steffen,Jayaraj, Nithyanandhan,Turro, Nicholas J.,Ramamurthy. "Suppression of spin-spin coupling in nitroxyl biradicals by supramolecular host-guest interactions". supporting information; experimental part. p. 7736 - 7738. Retrieved 2010/11/17.
• 2、 Mineno, Tomoko,Nikaido, Nana,Kansui, Hisao. "One-step transformation of tetrahydropyranyl ethers using indium(III) triflate as the catalyst". scheme or table. p. 1167 - 1170. Retrieved 2010/03/31.