4-(4-Chlorophenyl)cyclohexanecarboxylic acid

Base Information

• Chemical Name: 4-(4-Chlorophenyl)cyclohexanecarboxylic acid
• CAS No.: 49708-81-8
• Molecular Formula: C₁₃H₁₅ClO₂
• Molecular Weight: 238.714
• Hs Code.: 2916399090
• European Community (EC) Number: 406-380-8,610-473-0,827-166-4
• DSSTox Substance ID: DTXSID80964358
• Nikkaji Number: J561.855J
• Mol file: 49708-81-8.mol

Synonyms:4-(4-Chlorophenyl)cyclohexanecarboxylic acid;49708-81-8;95233-37-7;trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid;4-(4-chlorophenyl)cyclohexane-1-carboxylic Acid;1346600-43-8;(E)-4-(4-chlorophenyl)cyclohexanecarboxylic acid;4-(4'-Chlorophenyl)cyclohexancarboxylic acid;cis-4-(4-Chlorophenyl)cyclohexanecarboxylic Acid;Cyclohexanecarboxylic acid, 4-(4-chlorophenyl)-, trans-;Cyclohexanecarboxylic acid, 4-(4-chlorophenyl)-;4-(4-CHLOROPHENYL)CYCLOHEXANE CARBOXYLIC ACID;MFCD06797626;trans-4-(4-Chlorophenyl)cyclohexane-1-carboxylic acid;Oprea1_374119;trans-4-(4-Chlorophenyl)cyclohexanecarboxylicacid;SCHEMBL637532;SCHEMBL918204;(1r,4r)-4-(4-Chlorophenyl)cyclohexanecarboxylic acid;SCHEMBL12905598;(1r,4r)-4-(4-chlorophenyl)cyclohexane-1-carboxylic acid;DTXSID80964358;NXXDIEYTMQYWJU-HOMQSWHASA-N;NXXDIEYTMQYWJU-UHFFFAOYSA-N;AMY15196;CCG-41223;MFCD00665919;AKOS005080984;AKOS015999167;AC-6139;CS-W012833;CS-W019411;DS-0937;PS-7612;SB66535;SB66837;(4-Chlorophenyl)cyclohexanecarboxylic acid;SY116250;FT-0616614;FT-0652110;FT-0664893;4-(4-chlorophenyl) cyclohexanecarboxylic acid;4-(4-chlorophenyl)-cyclohexanecarboxylic acid;4-(4-chloro-phenyl)-cyclohexanecarboxylic acid;4-(4-Chlorophenyl)cyclohexan-1-carboxylic acid;E70394;EC 406-380-8;4-(4-chlorophenyl)cyclohexane-l-carboxylic acid;12N-240;4-(4-chlorophenyl)-cyclohexane-1-carboxylic acid;A845245;trans-4-(p-Chlorophenyl)cyclohexanecarboxylic acid;J-513486;SR-01000631315-1;trans-4-(4-chlorophenyl)cyclohexane carboxylic acid;trans-4-(p-chlorophenyl)cyclohexane carboxylic acid;trans 4-(4-chlorophenyl)cyclohexane-1-carboxylic acid;4-(4-chlorophenyl)cyclohexanecarboxylic acid, AldrichCPR;trans 4-(4-chlorophenyl)-cyclohexane-1-carboxylic acid

Chemical Property of 4-(4-Chlorophenyl)cyclohexanecarboxylic acid

Chemical Property:

• Melting Point: 252-254 °C
• Refractive Index: 1.561
• Boiling Point: 387.1 °C at 760 mmHg
• PKA: 4.80±0.10(Predicted)
• Flash Point: 187.9 °C
• PSA: 37.30000
• Density: 1.225 g/cm³
• LogP: 3.69840
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly, Sonicated), DMSO (Slightly), Methanol (Slightly, Sonicated
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 238.0760574
• Heavy Atom Count: 16
• Complexity: 238

Purity/Quality:

99% ^*data from raw suppliers

trans-?4-?(4-?Chlorophenyl)?cyclohexanecarboxyli?cAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CCC1C2=CC=C(C=C2)Cl)C(=O)O
• Uses: trans-4-(4-Chlorophenyl)cyclohexanecarboxylic Acid is an impurity of Atovaquone (A793500), which is a hydroxynaphthoquinone derivative that inhibits mitochondrial electron transport and possess antipneumocystic activity.

Technology Process of 4-(4-Chlorophenyl)cyclohexanecarboxylic acid

There total 3 articles about 4-(4-Chlorophenyl)cyclohexanecarboxylic 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:

4-(4-Chloro-phenyl)-cyclohex-3-enecarboxylic acid (49708-48-7) → (+/-)-trans-4-(4-chlorophenyl)cyclohexane carboxylic acid (95233-37-7,49708-81-8,1346600-43-8)

Guidance literature:

Multistep reaction;

DOI:10.1021/jm00265a015

Reference yield:

bromochlorobenzene (106-39-8) → (+/-)-trans-4-(4-chlorophenyl)cyclohexane carboxylic acid (95233-37-7,49708-81-8,1346600-43-8)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) Mg, THF, (ii) /BRN= 1635956/, THF, (iii) TsOH, toluene

DOI:10.1021/jm00265a015

Reference yield:

4-oxocyclohexanecarboxylic acid (874-61-3) → (+/-)-trans-4-(4-chlorophenyl)cyclohexane carboxylic acid (95233-37-7,49708-81-8,1346600-43-8)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) Mg, THF, (ii) /BRN= 1635956/, THF, (iii) TsOH, toluene

DOI:10.1021/jm00265a015

upstream raw materials:

4-(4-Chloro-phenyl)-cyclohex-3-enecarboxylic acid

bromochlorobenzene

4-oxocyclohexanecarboxylic acid

Downstream raw materials:

[trans-4-(4-chlorophenyl)cyclohexyl]methanol

(+/-)-trans-2-[4-(4-chlorophenyl)cyclohexyl]-3-methyl[1,4]naphthoquinone

(+/-)-trans-2-[4-(4-chlorophenyl)cyclohexyl]-3-trifluoromethyl[1,4]naphthoquinone

trans-4-phenylcyclohexanecarboxylic acid