6-クロロチモール

Chlorothymol

HCID 6982

基本情報

CAS: 89-68-9
標準SMILES: Cc1cc(O)c(C(C)C)cc1Cl
InChIKey: KFZXVMNBUMVKLN-UHFFFAOYSA-N
分子式: C10H13ClO
平均分子量: 184.66 g/mol
単同位体質量: 184.0654927

概要

The CIR Expert panel concludes Sodium p-Chloro-m-Cresol, p-Chloro-m-Cresol, Chlorothymol, m-Cresol, o-Cresol, Isopropyl Cresols, Thymol, o-Cymen-5-ol, Cavacrol are safe at concentrations up to 0.5% in cosmetics; however, the available data are insufficient to support the safety of p-Cresol and Mixed Cresols for use in cosmetic products.

名称と識別子

優先名称: Chlorothymol
IUPAC: 4-chloro-5-methyl-2-propan-2-ylphenol
現地名: 6-クロロチモール
英語名: 4-Chloro-2-isopropyl-5-methylphenol
分子式: C10H13ClO
分子量: 184.66

名称と別名

Chlorothymol89-68-94-Chloro-2-isopropyl-5-methylphenol6-Chlorothymol4-ChlorothymolChlorthymolTHYMOL, 6-CHLORO-Caswell No. 2164-Chlor-2-isopropyl-5-methylphenol4-Chloro-6-isopropyl-3-methylphenolPhenol, 4-chloro-5-methyl-2-(1-methylethyl)-4-Chloro-5-methyl-2-(1-methylethyl)phenol

名称をさらに表示

6-クロロチモール4-クロロ-2-イソプロピル-5-メチルフェノールクロロチモール4-クロロ-5-メチル-2-(1-メチルエチル)フェノール2-イソプロピル-4-クロロ-5-メチルフェノール4-クロロ-5-メチル-2-(プロパン-2-イル)フェノールチモールクロリド4-クロロチモールAI300120AI3 00120AI3-00120NSC406261NSC-4062616-chloro-thymo

LJ25TI0CVTChlorothymol [NF]NSC-4964DTXSID2041547UNII-LJ25TI0CVTEINECS 201-930-1EPA Pesticide Chemical Code 080403NSC 406261

データベース識別子

CAS: 89-68-9
PubChem CID: 6982
DTXSID: DTXSID2041547
ChEMBL: CHEMBL1441646
UNII: LJ25TI0CVT
EC Number: 201-930-1
Nikkaji: J4.306K

物性

構造計算による物性

XLogP: 3.9
極性表面積: 20.2 Å²
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: 1
重原子数: 12
形式電荷: 0
複雑度: 147

実験および物理化学的性質

Cosmetics · 2 件

Cosmetic ingredients (Chlorothymol) -> CIR (Cosmetic Ingredient Review)

Deodorant; Oral care; Denaturant; Antimicrobial; Antiplaque

LogP3.92

Collision Cross Section140.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2041547]

物理化学的性質

融点: 60 · 60-62 °C (lit.)
沸点: 259 · 259-263°C
比重(密度): 1.0639 · 1.0639 (rough estimate)
屈折率: 1.531 · 1.5310 (estimate)
闪点: 259 · 259-263°C
貯蔵温度: -20 °C · -20°C Freezer, Under inert atmosphere
溶解性: 10 % · エタノール: 10% 可溶、透明からわずかにかすんだ、黄色
酸解離定数(Pka): 10.16 · 10.16±0.23(Predicted)
外見: 個体
色: ホワイトからオフホワイト
Merck: 14 · 14,2170
BRN: 2084453 · 2084453
安定性: 安定。可燃性。強酸化剤、強塩基とは相容れない。
化粧品成分の機能: 抗菌剤抗プラーク口腔ケア変性剤デオドラント
InChI: 1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3
InChIKey: KFZXVMNBUMVKLN-UHFFFAOYSA-N
SMILES: CC(C)c1cc(Cl)c(C)cc1O
LogP: 3.92 · 3.920
CAS データベース: 89 · 89-68-9(CAS DataBase Reference)
EPAの化学物質情報: 6 · 6-Chlorothymol (89-68-9)

化学的性質 · 1 件

化学的特性4-Chloro-2-isopropyl-5-methylphenol is a white crystals or powder. M.P. 62℃. Almost insoluble in water, soluble in alcohol and oils. Thymol-like odor, but not as sweet, more "medicinal", less condiment-like. However, the taste is definitely sweeter than that of Thymol. A 0.1% solution in water (saturated) has an odor very closely resembling that of Thymol.

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 76 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-

6-Chlorothymol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

毒性情報

Toxicity Summary · 2 件

Safe for use in cosmetics, with qualifications

安全データ

wgk: 3
tsca: TSCA listed
rtecs: XP2620000
hs_code: 2908190090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

UsesCIR ingredient: Chlorothymol

Household ProductsInformation on 1 consumer products that contain Chlorothymol in the following categories is provided:

Use ClassificationCosmetics -> Deodorant; Oral care; Denaturant; Antimicrobial; Antiplaque

General Manufacturing InformationPhenol, 4-chloro-5-methyl-2-(1-methylethyl)-: ACTIVE

応用分野

使用4-Chloro-2-isopropyl-5-methylphenol is preservative; which is used in preparation method of nano-resin multifunctional ceramic tile interface agent.

一般的な説明Photocatalytic degradation of 4-chloro-2-isopropyl-5-methylphenol has been investigated in water and in simulated soil washing wastes containing Brij 35 in the presence of TiO2 dispersions.

調製方法 · 1 件

製造方法4-Chloro-2-isopropyl-5-methylphenol is prepared by reaction of equimolar amounts of propene and 4-chloro-3-methylphenol in the presence of bleaching clay under pressure at 140–160 ℃ or by chlorination of thymol with SO2Cl2 in chloroform. On account of its microbicidal properties, chlorothymol is of importance as a raw material for disinfectants.

サプライヤー80 社

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北京诺德恒信化工技术有限公司010-84929330 13811281791 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

化合物ノート

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基本情報

CAS: 89-68-9
標準SMILES: Cc1cc(O)c(C(C)C)cc1Cl
InChIKey: KFZXVMNBUMVKLN-UHFFFAOYSA-N
分子式: C10H13ClO
平均分子量: 184.66 g/mol
単同位体質量: 184.0654927

概要