2-cyclohexylbenzoic Acid

Base Information

• Chemical Name: 2-cyclohexylbenzoic Acid
• CAS No.: 97023-48-8
• Molecular Formula: C13H16 O2
• Molecular Weight: 204.269
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID40427257
• Nikkaji Number: J2.702.278B
• Wikidata: Q82239950
• Mol file: 97023-48-8.mol

Synonyms:2-cyclohexylbenzoic Acid;97023-48-8;Benzoic acid, 2-cyclohexyl-;2-CYCLOHEXYLBENZOICACID;cyclohexylbenzoic acid;2-cyclohexyl benzoic acid;2-cyclohexyl-benzoic acid;SCHEMBL50486;DTXSID40427257;ZKTFZNPTAJIXMK-UHFFFAOYSA-N;XDA02348;MFCD00452653;2-Cyclohexylbenzoic acid, AldrichCPR;AKOS015840906;AS-59997;CS-0318954;FT-0612126;EN300-378232;AE-641/01665050

Chemical Property of 2-cyclohexylbenzoic Acid

Chemical Property:

• Vapor Pressure: 5.81E-05mmHg at 25°C
• Melting Point: 103-105°C
• Refractive Index: 1.557
• Boiling Point: 332.4°Cat760mmHg
• Flash Point: 156.8°C
• PSA: 37.30000
• Density: 1.115g/cm³
• LogP: 3.43250
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 204.115029749
• Heavy Atom Count: 15
• Complexity: 219

Purity/Quality:

98%Min ^*data from raw suppliers

2-Cyclohexylbenzoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xi
• Statements: 36/37/38-41
• Safety Statements: 26-36-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)C2=CC=CC=C2C(=O)O
• Uses: 2-Cyclohexylbenzoic Acid is a useful reagent for organic synthesis and other chemical processes.

Technology Process of 2-cyclohexylbenzoic Acid

There total 9 articles about 2-cyclohexylbenzoic 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:

cyclohexane (110-82-7,25012-93-5) + benzoic acid (65-85-0,8013-63-6) → 4-cyclohexylbenzoic acid (20029-52-1) + 2-cyclohexylbenzoic acid (97023-48-8) + 3-cyclohexyl-benzoic acid (107203-42-9)

Guidance literature:

With dodecacarbonyl-triangulo-triruthenium; di-tert-butyl peroxide; 1,4-di(diphenylphosphino)-butane; at 135 ℃; for 12h; under 760.051 Torr; regioselective reaction; Under air; Darkness;

DOI:10.1021/ol202081c

Reference yield:

C17H24O2 → 2-cyclohexylbenzoic acid (97023-48-8)

Guidance literature:

With potassium hydroxide; In butan-1-ol; at 80 ℃; for 6h; Schlenk technique;

DOI:10.1021/acs.orglett.9b02673

Reference yield:

Spiro-3'-one (5651-49-0) → 2-cyclohexylbenzoic acid (97023-48-8)

Guidance literature:

Multi-step reaction with 2 steps

1: hafnium tetrakis(trifluoromethanesulfonate); palladium on activated carbon; hydrogen / 12 h / 120 °C / 760.05 Torr / Schlenk technique

2: potassium hydroxide / butan-1-ol / 6 h / 80 °C / Schlenk technique

With hafnium tetrakis(trifluoromethanesulfonate); palladium on activated carbon; hydrogen; potassium hydroxide; In butan-1-ol;

DOI:10.1021/acs.orglett.9b02673

upstream raw materials:

2-cyclohexyl-1-cyanobenzene

2-Biphenylcarboxylic acid

1-cyclohexyl-2-methylbenzene

acetic acid

Downstream raw materials:

2'-phenylspiro[cyclohexane-1,1'-isoindolin]-3'-one

1-Cyclohexyl-2-isocyanatobenzene

(2-cyclohexylphenyl)-carbamic acid tert-butyl ester