2,4-Dichloro-3,5-dimethylphenol | 133-53-9

名前と識別子

化学的及び物理的性質

計算された属性

• せいみつぶんしりょう: 189.99500
• 水素結合ドナー数: 1
• 水素結合受容体数: 1
• 回転可能化学結合数: 0
• 重原子数: 11
• 複雑さ: 140
• 同位体原子数: 0
• 原子立体中心数の決定: 0
• 不確定原子立体中心数: 0
• 化学結合立体中心数の決定: 0
• 不確定化学結合立体中心数: 0
• 共有結合ユニット数: 1
• 疎水性パラメータ計算基準値（XlogP）: 3.6
• 互変異性体の数: 9
• ひょうめんでんか: 0
• トポロジー分子極性表面積: 20.2

じっけんとくせい

• LogP: 3.31580
• PSA: 20.23000
• マーカー: 3076
• 屈折率: 1.5605 (estimate)
• ふってん: 266.4 ℃ at 760 mmHg
• ゆうかいてん: 92.0 to 96.0 deg-C
• フラッシュポイント: 138°C
• 密度みつど: 1.2559 (rough estimate)

• 記号: GHS05
• セキュリティ用語：S26;S37/39
• セキュリティの説明：S37/39-S26
• リスク用語：R36/37/38
• 危険物のサイン： Xi
• 危険物輸送番号：2430
• 危害声明：H314
• 警告文：P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501
• ヒント：あぶない
• 包装グループ：III
• 危険カテゴリコード：R36/37/38
• TSCA：Yes
• 危険レベル：8

• 税関コード：2908199090
• 税関データ：

  中国税関コード:

  2908199090

  概要：

  HS：2908199090ハロゲン置換基のみを含む他のフェノール類及びフェノール類アルコールの誘導体及びその塩類付加価値税：17.0%税金還付率:9.0% 規制条件:なし最恵国関税:5.5% 一般関税：30.0%

  申告要素:

  製品名, 成分含有量、

  要約：

  HS：2908199090。ハロゲン置換基のみを含むポリフェノール又はフェノールアルコールの誘導体及びその塩。付加価値税：17.0%。税金還付率：9.0%。規制条件：なし。最恵国関税:5.5%. 一般関税：30.0%

ごうせいかいろ

ごうせいかいろ 1

108-68-9

133-53-9

5538-41-0

88-04-0

はんのうじょうけん + 展開する

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

リファレンス

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

ごうせいかいろ 2

108-68-9

133-53-9

19523-54-7

5538-41-0

527-61-7

88-04-0

はんのうじょうけん + 展開する

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

リファレンス

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

ごうせいかいろ 3

108-68-9

133-53-9

5538-41-0

88-04-0

はんのうじょうけん + 展開する

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

リファレンス

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

ごうせいかいろ 4

108-68-9

133-53-9

88-04-0

はんのうじょうけん + 展開する

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

リファレンス

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

関連文献

• 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

関連製品

• 
  [1,1'-Biphenyl]-2-ol, 2',3,3',5-tetrachloro- CAS番号.: 640732-26-9
• 
  [1,1'-Biphenyl]-2-ol, 2',3,4'-trichloro- CAS番号.: 640732-30-5
• 
  [1,1'-Biphenyl]-4-ol, 3'-chloro-2-methyl- CAS番号.: 634192-31-7
• 
  Phenol, 2-chloro-4-(phenylmethoxy)- CAS番号.: 620970-24-3
• 
  [1,1'-Biphenyl]ol, tetrachloro- CAS番号.: 60827-30-7
• 
  [1,1'-Biphenyl]-2,3-diol, 2',3'-dichloro- CAS番号.: 604809-74-7
• 
  Benzoyl chloride, 3-chloro-4-hydroxy- CAS番号.: 59595-94-7
• 
  Benzonitrile, 4-(2,4-dichlorophenoxy)-2-methyl- CAS番号.: 58377-46-1