2,4-ジクロロ-3,5-ジメチルフェノール
2,4-ジクロロ-3,5-ジメチルフェノール · 2,4-ジクロロ-3,5-キシレノール · ジクロロキシレノール · 2,4-ジクロロ-m-キシレノール · DCMX · DICHLOROXYLENOL · dxmc · dixol
識別子と物理属性
| CAS No. | 133-53-9 |
|---|---|
| 分子式 | C8H8Cl2O |
| 平均分子量 | 191.05 g/mol |
| 単同位体質量 | 189.9952203 g/mol |
| SMILES | Cc1cc(O)c(Cl)c(C)c1Cl |
| InChIKey | IYOLBFFHPZOQGW-UHFFFAOYSA-N |
| PubChem CID | 8621 |
| ChEMBL | CHEMBL2104302 |
| EC No. | 205-109-9 |
| DTXSID | DTXSID0041359 |
| 現地名 | 2,4-ジクロロ-3,5-ジメチルフェノール |
化学・物理的性質
| XLogP | 3.6 |
|---|---|
| 極性表面積 | 20.2 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 0 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 140 |
| 物質分類 | Other Uses -> Biocides/Disinfectants |
| 化粧品 | DeodorantAntimicrobial |
| Color/Form | CRYSTALS FROM PETROLEUM ETHER |
| 溶解度 | IN WATER 1:5000AT 15 °C IN 100 PARTS OF SOLVENT: 14 PARTS BENZENE15 PARTS TOLUENE73 PARTS ACETONE59 PARTS DIETHYL KETONE4 PARTS PETROLEUM ETHER10 PARTS CARBON TETRACHLORIDE25 PARTS CHLOROFORM |
| Decomposition | SEE CHLORINATED PHENOLS. DANGEROUSWHEN HEATED TO DECOMPOSITION, THEY EMIT HIGHLY TOXIC FUMES. /CHLORINATED PHENOLS/ |
| 融点 | 95-96 °C91-96 °C |
| Physical Description | Large CrystalsSolid[Merck Index] White or cream colored crystalline powder[MSDSonline] |
| Collision Cross Section | 135.4 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID0041359] |
| Other Experimental Properties | SUBLIMES |
| 沸点 | 273.74°C (rough estimate) |
| 密度 | 1.2559 (rough estimate) |
| 屈折率 | 1.5605 (estimate) |
| 引火点 | 138°C |
| pKa（酸解離定数） | 8.30±0.28(Predicted) |
| 外観・状態 | powder to crystal |
| 色 | White to Light yellow to Light red |
| Merck | 14,3076 |
| BRN | 2209273 |
| 化粧品成分の機能 | デオドラント抗菌剤 |
| InChI | InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3 |
| InChIKey | IYOLBFFHPZOQGW-UHFFFAOYSA-N |
| SMILES | C1(O)=CC(C)=C(Cl)C(C)=C1Cl |
| CAS データベース | 133-53-9(CAS DataBase Reference) |
| EPAの化学物質情報 | 2,4-Dichloro-3,5-dimethylphenol (133-53-9) |
化学的特性
light beige powder
安全性と法規制
| GHS 分類 | DangerH302 (93.8%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] |
|---|---|
| 規制情報 | Chemical: Phenol, 2,4-dichloro-3,5-dimethyl-Phenol, 2,4-dichloro-3,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,4-dichloro-3,5-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)REACH registered substance: 2,4-dichloro-3,5-xylenol (EC: 205-109-9)Phenol, 2,4-dichloro-3,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | An irritant[MSDSonline] |
| Hazard Classes and Categories | Acute Tox. 4 (93.8%) |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | 2430 |
| 税関コード | 2908190090 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (3)-989 |
| 危険表示 | Xi |
| 安全措置（S） | 37/39-26 |
| 危険等級 | 8 |
| 包装等級 | III |
| 有害物質データ | 133-53-9(Hazardous Substances Data) |
用途
説明
2, 4-Dichloro-3, 5-Xylenol (DCMX), is a white to light yellow flake. DCMX is a secure and efficient antiseptic. It’s slightly soluble in water (20oC, 0.2g/L), very soluble in organic solvents such as alcohol, ether, ketone, etc., and dissolves in solutions of alkali hydroxides. It’s frequently used in industry fields such as personal care products such as hand-cleaning detergent, soap, dandruff control shampoo, and healthy products, such as film, glue water, oiled, textile, paper making, etc.
使用
2,4-Dichloro-3,5-dimethylphenol is used as a preservative in aqueous functional fluids and as a microbicide in disinfectants, but in comparison with PCMX (38) is of lesser importance because it has a more intense smell and is less soluble in water.
使用
Bacteriostat in soaps; mold inhibitor, preservative.
製法・合成法
製造方法
2,4-Dichloro-3,5-dimethylphenol is obtained by reaction of 4-chloro-3,5-dimethylphenol with N-chloroacetamide in glacial acetic acid with concentrated HCl.
調製方法
2,4-Dichloro-3,5-dimethylphenol is obtained by reaction of 4-chloro-3,5-dimethylphenol with N-chloroacetamide in glacial acetic acid with concentrated HCl. It is used as a preservative in aqueous functional fluids and as a microbicide in disinfectants, but in comparison with 4-Chloro-3,5-Dimethylphenol is of lesser importance because it has a more intense smell and is less soluble in water.