3-Cyclopropylbenzoic acid

Base Information

• Chemical Name: 3-Cyclopropylbenzoic acid
• CAS No.: 1129-06-2
• Molecular Formula: C10H10O2
• Molecular Weight: 162.188
• Hs Code.: 2916399090
• European Community (EC) Number: 851-915-4
• NSC Number: 135140
• DSSTox Substance ID: DTXSID80300156
• Wikidata: Q72460733
• Mol file: 1129-06-2.mol

Synonyms:3-Cyclopropylbenzoic acid;1129-06-2;Benzoic acid, 3-cyclopropyl-;3-CyclopropylbenzoicAcid;MFCD00626842;3-cyclopropyl-benzoic acid;3-Cyclopropyl benzoic acid;NSC135140;m-cyclopropylbenzoic acid;SCHEMBL1543703;DTXSID80300156;RQRAQQYDNSRVRK-UHFFFAOYSA-N;STK079107;AKOS004118825;FS-2239;NSC-135140;SY027701;BB 0223479;CS-0133002;FT-0650856;EN300-96123;3-cyclopropylben3-Cyclopropylbenzoic acidoic acid;A850165;F2167-4844;Z992239746

Chemical Property of 3-Cyclopropylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.000229mmHg at 25°C
• Melting Point: 119-120 °C
• Refractive Index: 1.612
• Boiling Point: 312.2 °C at 760 mmHg
• PKA: 4.27±0.10(Predicted)
• Flash Point: 142.4 °C
• PSA: 37.30000
• Density: 1.248 g/cm³
• LogP: 2.26220
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 162.068079557
• Heavy Atom Count: 12
• Complexity: 184

Purity/Quality:

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

3-CyclopropylbenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC1C2=CC(=CC=C2)C(=O)O

Technology Process of 3-Cyclopropylbenzoic acid

There total 10 articles about 3-Cyclopropylbenzoic 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: 76.0%

methyl 3-cyclopropylbenzoate (148438-02-2) → 3-cyclopropylbenzoic acid (1129-06-2)

Guidance literature:

methyl 3-cyclopropylbenzoate; With methanol; lithium hydroxide; water; for 3h;

With hydrogenchloride; In methanol; water; pH=~ 3;

Reference yield: 43.0%

carbon dioxide (124-38-9,18923-20-1) + 1-bromo-3-cyclopropylbenzene (1798-85-2) → 3-cyclopropylbenzoic acid (1129-06-2)

Guidance literature:

1-bromo-3-cyclopropylbenzene; With n-butyllithium; In hexanes; at -78 ℃; for 1h;

carbon dioxide; In hexanes; for 1h;

With hydrogenchloride; In water; pH=2;

Reference yield:

1-bromo-3-cyclopropylbenzene (1798-85-2) + copper(I) cyanide (544-92-3) → 3-cyclopropylbenzoic acid (1129-06-2)

Guidance literature:

Multistep reaction; (i) DMF, (ii) aq. KOH, ethane-1,2-diol;

DOI:10.1021/ja01015a021

upstream raw materials:

carbon dioxide

1-bromo-3-cyclopropylbenzene

copper(I) cyanide

1-(3-bromophenyl)ethanol

Downstream raw materials:

3-cyclopropyl-N-[3-(1H-tetrazol-5-yl)-phenyl]-benzamide

Refernces

• 1、 -. "COMPOUNDS". Page/Page column 38-39. . Retrieved 2020/03/23.
• 2、 -. "QUINAZOLINONE DERIVATIVES AND THEIR USE AS B-RAF INHIBITORS". Page/Page column 66-67. . Retrieved 2008/06/13.