133-53-9

Computed Properties

• Exact Mass: 189.99500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Heavy Atom Count: 11
• Complexity: 140
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count : 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• Covalently-Bonded Unit Count: 1
• XLogP3: 3.6
• Tautomer Count: 9
• Surface Charge: 0
• Topological Polar Surface Area: 20.2

Experimental Properties

• LogP: 3.31580
• PSA: 20.23000
• Merck: 3076
• Refractive Index: 1.5605 (estimate)
• Boiling Point: 266.4 ℃ at 760 mmHg
• Melting Point: 92.0 to 96.0 deg-C
• Flash Point: 138°C
• Density: 1.2559 (rough estimate)

• Symbol: GHS05
• Safety Term：S26;S37/39
• Safety Instruction：S37/39-S26
• Risk Phrases：R36/37/38
• Dấu hiệu hàng nguy hiểm： Xi
• Hazardous Material transportation number：2430
• Hazard Statement：H314
• Warning Statement：P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501
• Prompt：dangerous
• PackingGroup：III
• Hazard Category Code：R36/37/38
• TSCA：Yes
• HazardClass：8

• HS CODE：2908199090
• Customs Data：

  China Customs Code:

  2908199090

  Overview:

  HS:2908199090 Derivatives of other phenols and phenolic alcohols containing only halogen substituents and their salts VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:5.5% general tariff:30.0%

  Declaration elements:

  Product Name, component content, use to

  Summary:

  HS: 2908199090. derivatives of polyphenols or phenol-alcohols containing only halogen substituents and their salts. VAT:17.0%. tax rebate rate:9.0%. supervision conditions:None. MFN tariff:5.5%. general tariff:30.0%

Synthetic Circuit 1

108-68-9

133-53-9

5538-41-0

88-04-0

Reaction Conditions + Mở rộng

1.1 Reagents: Thionyl chloride ,  9-(Methylthio)-1-nonanol Catalysts: Iron chloride (FeCl3) Solvents: Dichloromethane ;  rt; 2 h, rt; 2 h, rt
1.2 Reagents: Water ;  rt

Reference

Regioselective synthesis of important chlorophenols in the presence of methylthioalkanes with remote SMe, OMe or OH substituents

Smith, Keith; et al, Journal of Sulfur Chemistry, 2018, 39(6), 607-621

Synthetic Circuit 2

108-68-9

133-53-9

19523-54-7

5538-41-0

527-61-7

88-04-0

Reaction Conditions + Mở rộng

1.1 Reagents: Chlorine dioxide Solvents: Dimethylformamide ,  Dichloromethane ;  1 h, 6 °C
1.2 Reagents: Hydrochloric acid Solvents: Water

Reference

Features of the use of ClO2 in the oxidation of some alkylphenols

Kutchin, A. V.; et al, Russian Chemical Bulletin, 2023, 72(1), 202-212

Synthetic Circuit 3

108-68-9

133-53-9

5538-41-0

88-04-0

Reaction Conditions + Mở rộng

1.1 Reagents: Sulfuryl chloride Catalysts: Iron chloride (FeCl3) ,  1,3-Propanedithiol, homopolymer ;  2 h, rt; 2 h, rt
1.2 Reagents: Water

Reference

Comparison of cyclic and polymeric disulfides as catalysts for the regioselective chlorination of phenols

Smith, Keith; et al, Journal of Sulfur Chemistry, 2015, 36(1), 74-85

Synthetic Circuit 4

108-68-9

133-53-9

88-04-0

Reaction Conditions + Mở rộng

1.1 Reagents: Ethanaminium, N-chloro-N,N-diethyl-, chloride (1:1) Solvents: Trifluoroacetic acid

Reference

Highly selective aromatic chlorinations. Part 2. The chlorination of substituted phenols, anisoles, anilines and related compounds with N-chloroamines in acidic solution

Lindsay Smith, John R.; et al, Journal of the Chemical Society, 1988, (3), 385-91

• 1. One-step extraction prior to two-step detection by ultra high performance liquid chromatography tandem mass spectrometry (UHPLC-MS/MS) to determine different groups of antibacterial agents in infant disposable hygiene products Hua Dang,Donghong Liu,Xiangchang Hou,Yuluan Wu,Bin Wang,Hao Dong,Yanping Xian Anal. Methods 2017 9 482
• 2. Copolymerization of an aryl halide and elemental sulfur as a route to high sulfur content materials Menisha S. Karunarathna,Moira K. Lauer,Andrew G. Tennyson,Rhett C. Smith Polym. Chem. 2020 11 1621
• 3. Selective water-based oxychlorination of phenol with hydrogen peroxide catalyzed by manganous sulfate Hongchuan Xin,Shilei Yang,Baigang An,Zengjian An RSC Adv. 2017 7 13467
• 4. 47. The halogenation of phenolic ethers and anilides. Part X. Substituted tolyl ethers Brynmor Jones J. Chem. Soc. 1941 267
• 5. Highly selective aromatic chlorinations. Part 2. The chlorination of substituted phenols, anisoles, anilines, and related compounds with N-chloroamines in acidic solution John R. Lindsay Smith,Linda C. McKeer,Jonathan M. Taylor J. Chem. Soc. Perkin Trans. 2 1988 385
• 6. Advances in ozonation and biodegradation processes to enhance chlorophenol abatement in multisubstrate wastewaters: a review P. Van Aken,N. Lambert,R. Van den Broeck,J. Degrève,R. Dewil Environ. Sci.: Water Res. Technol. 2019 5 444
• 7. 140. The halogenation of phenolic ethers and anilides. Part XIII. Arrhenius activation energies for di- and poly-substituted aromatic ethers Brynmor Jones J. Chem. Soc. 1942 676
• 8. CCXXXII.—Conversion of hydroaromatic into aromatic compounds. Part I. Action of chlorine on 5-chloro-1 : 1-dimethyl-Δ4-cyclohexen-3-one Leonard Eric Hinkel J. Chem. Soc. Trans. 1924 125 1847
• 9. Syntheses, structures and properties of a series of organic–inorganic complexes based on methylenediisophthalic acid (H4MDIP) Xianying Duan,Jianguo Lin,Yizhi Li,Chengjian Zhu,Qingjin Meng CrystEngComm 2008 10 207
• 10. Temperature- and wavelength-dependent photochemistry of [Cr(CO)5-(NMe3)] in argon and xenon matrices. Evidence for the formation of [Cr(CO)5] and novel [Cr(CO)4(NMe3)] complexes with three different types of symmetry Gosse Boxhoorn,Derk J. Stufkens,Ad Oskam J. Chem. Soc. Dalton Trans. 1980 1328

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