P-Cresol

Base Information

• Chemical Name: P-Cresol
• CAS No.: 2876-02-0
• Molecular Formula: C7H6 D2 O
• Molecular Weight: 110.124
• European Community (EC) Number: 203-398-6
• ICSC Number: 0031
• NSC Number: 756709,95259,3696
• UN Number: 2076,3455
• UNII: 1MXY2UM8NV
• DSSTox Substance ID: DTXSID7021869
• Nikkaji Number: J1.185A
• Wikipedia: P-Cresol
• Wikidata: Q312251,Q83056691,Q83118968
• NCI Thesaurus Code: C61880
• RXCUI: 2467144
• Pharos Ligand ID: 8HBUAKMT3JC1
• Metabolomics Workbench ID: 37894
• ChEMBL ID: CHEMBL16645
• Mol file: 2876-02-0.mol

Synonyms:4-cresol;4-cresol, aluminum salt;4-cresol, potassium salt;4-cresol, sodium salt;4-methylphenol;p-cresol;para-cresol

Chemical Property of P-Cresol

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 108.057514874
• Heavy Atom Count: 8
• Complexity: 62.8
• Transport DOT Label: Poison Corrosive

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Phenols
• Canonical SMILES: CC1=CC=C(C=C1)O
• Inhalation Risk: A harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is corrosive to the eyes, skin and respiratory tract. Corrosive on ingestion. Inhalation may cause lung oedema, but only after initial corrosive effects on eyes and/or airways have become manifest. The substance may cause effects on the central nervous system. This may result in lowering of consciousness. The substance may cause effects on the blood. This may result in destruction of blood cells. Exposure far above the OEL could cause death. Medical observation is indicated.
• Effects of Long Term Exposure: Repeated or prolonged contact with skin may cause dermatitis. The substance may have effects on the nervous system. This may result in impaired functions. The substance may have effects on the blood. This may result in anaemia.

Technology Process of P-Cresol

There total 4 articles about P-Cresol 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%

p-cresol (106-44-5) → 2,6-dideuterio-4-methylphenol (2876-02-0)

Guidance literature:

With perchloric acid; d⁽⁴⁾-methanol; at 75 ℃; for 144h; Inert atmosphere;

DOI:10.1021/acs.joc.0c01604

Reference yield:

toluene-3,5-d2 (16954-38-4) → 2,6-dideuterio-4-methylphenol (2876-02-0) + 2-deuterio-4-methylphenol (115943-93-6) + [2H]-o-cresol (92891-99-1)

Guidance literature:

With O(³P); In carbon dioxide; at 0 ℃; for 1h; Mechanism; Irradiation;

DOI:10.1021/ja00524a047

Reference yield:

toluene-3,5-d2 (16954-38-4) → 2,6-dideuterio-4-methylphenol (2876-02-0) + 2-deuterio-4-methylphenol (115943-93-6) + [2H]-o-cresol (92891-99-1) + C7H6(2)H2O

Guidance literature:

With O(³P) produced by microwave discharge; at -35 - 0 ℃; Product distribution; Mechanism; Distribution and deuterium content of products; triplet diradical intermediate; kinetic isotope effect; H-migration; temperature dependence;

DOI:10.1016/S0040-4039(00)71164-6

upstream raw materials:

p-cresol

toluene-3,5-d₂

Downstream raw materials:

3,5-dibromo-4-hydroxytoluene

N-acetyl-3-(2-hydroxy-5-methylphenyl)-3-methylindoline

C₁₆H₁₇NO