17026-49-2

Basic information

• Product Name: 5-chloro-m-xylene-2,alpha,alpha'-triol
• Synonyms: 5-chloro-m-xylene-2,alpha,alpha'-triol;4-Chloro-2,6-bis(hydroxymethyl)phenol;5-Chloro-2-hydroxy-1,3-benzenedimethanol;1,3-Benzenedimethanol, 5-chloro-2-hydroxy-;2,6-Dimethylol-4-chlorophenol;Einecs 241-099-2;m-Xylene-alpha,alpha'-diol, 5-chloro-2-hydroxy-;Nsc 35257
• CAS NO: 17026-49-2
• Molecular Formula: C₈H₉ClO₃
• Molecular Weight: 188.60826
• EINECS: 241-099-2
• Mol File: 17026-49-2.mol
• Article Data: 13

Chemical Properties

• Melting Point: 165 °C
• Boiling Point: 345.4±11.0 °C(Predicted)
• Appearance: /
• Density: 1.479±0.06 g/cm3(Predicted)
• Storage Temp.: Refrigerator
• Solubility: DMSO, Methanol
• PKA: 9.46±0.23(Predicted)
• CAS DataBase Reference: 5-chloro-m-xylene-2,alpha,alpha'-triol(CAS DataBase Reference)
• NIST Chemistry Reference: 5-chloro-m-xylene-2,alpha,alpha'-triol(17026-49-2)
• EPA Substance Registry System: 5-chloro-m-xylene-2,alpha,alpha'-triol(17026-49-2)

Safety Data

• Hazardous Substances Data: 17026-49-2(Hazardous Substances Data)

Usage

Uses

4-Chloro-2,6-bis(hydroxymethyl)phenol is an intermediate in the synthesis of Ochratoxin A (O148490). Ochratoxins are toxic metabolites from Aspergillus ochraceus. Also they are environmental and food contaminants.

Upstream product

• 50-00-0 formaldehyd 
• 106-48-9 4-chloro-phenol 
• 123-31-9 hydroquinone 
• 64-19-7 acetic acid 

Downstream Products

• 71643-08-8 4-chloro-2,6-bis[(5-bromo-2-hydroxyphenyl)methyl]phenol 
• 22470-99-1 3-methylsalicyl alcohol 
• 1123-63-3 2,6-dimethyl-4-chlorophenol 
• 32596-43-3 2,6-diformyl-4-chlorophenol 
• 2937-59-9 2,6-bis(hydroxymethyl)phenol 
• 6641-03-8 2,6-bis(chloromethyl)-4-chlorophenol 
• 2244-45-3 2-acetoxymethyl-4-chloro-6-chloromethyl-phenol 
• 92436-45-8 6-Chlor-8-chlormethyl-2-phenyl-benzo-1.3-dioxan 
• 6642-07-5 4-chloro-2,6-bis(5-chloro-2-hydroxybenzyl)phenol 
• 114302-75-9 (4-chloro-2,6-bis-hydroxymethyl-phenoxy)-acetic acid 
• 92253-01-5 3-anilinomethyl-5-chloro-2-hydroxy-benzyl alcohol 
• 65302-49-0 4-chloro-2,6-bis[(3,5-dichloro-2-hydroxyphenyl)methyl]phenol 
• 13975-48-9 4-chloro-2,6-bis-(3-chloro-4-hydroxy-5-methyl-benzyl)-phenol 
• 71642-88-1 2,6-bis-(5-fluoro-2-hydroxybenzyl)-4-chlorophenol 

Relevant articles and documents

Synthesis, structure, luminescent property and theoretical studies of 4-chloro-2,6-bis[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenol

4-Chloro-2,6-bis[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenol has been synthesised and characterised, including by single-crystal X-ray diffraction. The benzene ring system is planar and makes dihedral angles of 88.90°(0.14) and 59.84°(0.11) with two pyrazole rings, respectively, and the two pyrazole rings are arranged trans to each other with the dihedral angles 87.22°(0.15). The luminescent property of the title compound was investigated. The molecular structure of the title compound has been optimised by density functional theory with B3LYP/6-31G (d, p) level, the optimised geometer parameters and vibrational frequencies are consistent with the experiment data.

Coordination cluster analogues of the high-Spin [Mn19] system with functionalized 2,6-Bis(hydroxymethyl)phenol ligands

A series of 2,6-bis(hydroxymethyl)-4-R-phenol ligands (H3LR; R = H, F, Cl, Br, I, Ph, NH2, NO2, SMe) have either been newly synthesized or the existing syntheses have been significantly improved to investigate ligand-functionalized analogues of the previously published coordination cluster [MnIII12MnII7(μ4-O)8(μ3-N3)8(HLMe)12(MeCN)6]Cl2·10MeOH·MeCN (1) with S = 83/2. The crystal structures and magnetic properties of three such Mn19 clusters, namely, [MnIII12MnII7(μ4-O)8(HLH)12(μ3-Cl)7(μ3-OMe)(MeOH)6]Cl2·16H2O·10MeOH·MeCN (3), [MnIII12MnII7(μ4-O)8(HLI)12(μ3-N3)8(MeOH)6](O2CH)2·16MeOH·10MeCN (4) and [MnIII12MnII7(μ4-O)8(μ3-Cl)7.7(μ3-OMe)0.3(HLSMe)12(MeOH)6]Cl2·27MeOH (5) are reported and compared to those of the parent cluster. When these ligands are functionalized with substituents of moderate electronegativity, it is possible to synthesize Mn19 analogues; however, when such ligands bear highly electron-donating (amino) or -withdrawing (nitro) substituents, the Mn19 analogues are no longer accessible. The Mn19 cluster framework is both magnetically and structurally robust with respect to the electron-donor/acceptor characteristics of the ligand substituent; therefore, the Mn19 system is an excellent platform for peripheral chemical engineering. The robustness of the inorganic {MnIII12MnII7(μ4-O)8} core of Mn19 systems with variously functionalized encapsulating ligands is demonstrated by the invariance of the record S = 83/2 spin state. Chemical modification aimed towards attaching the molecule to various substrates does not interfere with the electronic structure.

VISIBLE LIGHT ABSORBERS FOR OPHTHALMIC LENS MATERIALS

Azo compounds that block visible light are disclosed. These light absorbers are particularly suitable for use in intraocular lens materials.