4-(2-Propenyl)benzoic acid

Base Information

• Chemical Name: 4-(2-Propenyl)benzoic acid
• CAS No.: 1076-99-9
• Molecular Formula: C10H10O2
• Molecular Weight: 162.188
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID60459732
• Nikkaji Number: J843.756D
• Wikidata: Q82283561
• Mol file: 1076-99-9.mol

Synonyms:4-(2-Propenyl)benzoic acid;1076-99-9;4-Allyl-benzoic acid;4-prop-2-enylbenzoic Acid;4-(PROP-2-EN-1-YL)BENZOIC ACID;MFCD02259925;Benzoic acid, 4-(2-propenyl)-;4-allylbenzoic acid;4-(2-Propenyl)benzoicacid;SCHEMBL714706;DTXSID60459732;BAA07699;AKOS006276609;4-(2-Propenyl)benzoic acid, AldrichCPR;AS-77362;D93345;EN300-698331

Chemical Property of 4-(2-Propenyl)benzoic acid

Chemical Property:

• Vapor Pressure: 0.0012mmHg at 25°C
• Melting Point: 104-105 °C
• Boiling Point: 286.9oC at 760 mmHg
• PKA: 4.34±0.10(Predicted)
• Flash Point: 133.4oC
• PSA: 37.30000
• Density: 1.108g/cm3
• LogP: 2.11330
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 162.068079557
• Heavy Atom Count: 12
• Complexity: 167

Purity/Quality:

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

4-(2-Propenyl)benzoicacid 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCC1=CC=C(C=C1)C(=O)O

Technology Process of 4-(2-Propenyl)benzoic acid

There total 10 articles about 4-(2-Propenyl)benzoic acid 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: 81.0%

4-allyl-benzoic acid ethyl ester (19819-94-4) → 4-allyl benzoic acid (1076-99-9)

Guidance literature:

With sodium hydroxide; In ethanol; at 20 ℃; for 3h;

DOI:10.1021/jm0497996

Reference yield:

C10H9O2Pol → 4-allyl benzoic acid (1076-99-9)

Guidance literature:

With trifluoroacetic acid; hydroxybenzyl-resin

Reference yield:

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) + allyl-trimethyl-silane (762-72-1) → 4-allyl benzoic acid (1076-99-9)

Guidance literature:

4-amino-benzoic acid; With tetrafluoroboric acid; In water; at 20 ℃; for 0.0333333h; Inert atmosphere;

With sodium nitrite; In water; at 0 ℃; for 0.25h; Inert atmosphere;

allyl-trimethyl-silane; With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; (triphenylphosphine)gold(I) chloride; In acetonitrile; at 20 ℃; for 3h; Schlenk technique; Inert atmosphere; Irradiation;

DOI:10.1021/acs.orglett.7b01148

upstream raw materials:

methylammonium carbonate

1-allyl-4-chlorobenzene

carbon dioxide

allyl bromide

Downstream raw materials:

2-p-allylbenzoyl-2'-O-tert-butyldimethylsilyl-3'-de-tert-butoxycarbonyl-3'-heptenoyl-7,10-ditriethylsilyldocetaxel