3-クロロメチル-6-(1,1-ジメチルエチル)-2,4-ジメチルフェノール

6-tert-Butyl-3-(chloromethyl)-2,4-dimethylphenol

HCID 90131CAS 23500-79-0

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc(C(C)(C)C)c(O)c(C)c1CCl
InChIKey: WODZSHMAILHEGD-UHFFFAOYSA-N
分子式: C13H19ClO
平均分子量: 226.74 g/mol
単同位体質量: 226.11244291

名称と識別子

優先名称: 6-tert-Butyl-3-(chloromethyl)-2,4-dimethylphenol
IUPAC: 6-tert-butyl-3-(chloromethyl)-2,4-dimethylphenol
現地名: 3-クロロメチル-6-(1,1-ジメチルエチル)-2,4-ジメチルフェノール
英語名: 2-(t-Butyl)-3-chloromethyl-4,6-dimethylphenol
分子式: C13H19ClO
分子量: 226.74

名称と別名

6-tert-butyl-3-(chloromethyl)-2,4-dimethylphenolPhenol, 3-(chloromethyl)-6-(1,1-dimethylethyl)-2,4-dimethyl-UNII-UBT89ISP7LUBT89ISP7L3-(Chloromethyl)-6-(1,1-dimethylethyl)-2,4-dimethylphenol2,4-Dimethyl-3-(chloromethyl)-6-tert-butylphenol6-tert-Butyl-3-(chloromethyl)-2,4-xylenolEINECS 245-697-4Phenol, 6-tert-butyl-3-(chloromethyl)-2,4-dimethyl-6-tert-Butyl-3-chloromethyl-2,4-xylenolDTXSID30278276-TERT-BUTYL-3-CHLOROMETHYL-2,4-DIMETHYLPHENOL

名称をさらに表示

2,4-ジメチル-3-(クロロメチル)-6-(1,1-ジメチルエチル)フェノール3-クロロメチル-6-(1,1-ジメチルエチル)-2,4-ジメチルフェノールButenafine Impurity 87Oxymetazoline Impurity 4Hydroxymethazoline impurity 102-(t-Butyl)-3-chloromethyl-4,6-dimethylphenol2-tert-Butyl-3-chloromethyl-4,6-dimethylphenol3-Chloromethyl-6-(1,1-dimethylethyl)-2,4-dimethylphenol2,4-Dimethyl-3-(chloromethyl)-6-(1,1-dimethylethyl)phenol

4-TERT-BUTYL-3-HYDROXY-2,6-DIMETHYLBENZYL CHLORIDERefChem:199123DTXCID70782723500-79-04-tert butyl-2,6-dimethyl-3-hydroxy benzyl chlorideOxymetazoline Impurity N1SCHEMBL1720100SCHEMBL29824041

データベース識別子

CAS: 23500-79-0
PubChem CID: 90131
DTXSID: DTXSID3027827
UNII: UBT89ISP7L
EC Number: 245-697-4
Nikkaji: J228.981D

物性

構造計算による物性

XLogP: 4.4
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: 2
重原子数: 15
形式電荷: 0
複雑度: 209

実験および物理化学的性質

Physical DescriptionLiquid

物理化学的性質

沸点: 312.9 · 312.9±37.0 °C(Predicted)
比重(密度): 1.055 · 1.055±0.06 g/cm3(Predicted)
酸解離定数(Pka): 11.65 · 11.65±0.28(Predicted)
EPAの化学物質情報: 3 · Phenol, 3-(chloromethyl)-6-(1,1-dimethylethyl)-2,4-dimethyl- (23500-79-0)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 1 件

Phenol, 3-(chloromethyl)-6-(1,1-dimethylethyl)-2,4-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 3-(chloromethyl)-6-(1,1-dimethylethyl)-2,4-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)

Hazard Classes and CategoriesAcute Tox. 4 (100%)