2,4-ビス(α,α-ジメチルベンジル)フェノール

2,4-Dicumylphenol

HCID 76013CAS 2772-45-4

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1
InChIKey: FMUYQRFTLHAARI-UHFFFAOYSA-N
分子式: C24H26O
平均分子量: 330.5 g/mol
単同位体質量: 330.19836545

概要

an antihistaminic agent; structure in first source

名称と識別子

優先名称: 2,4-Dicumylphenol
IUPAC: 2,4-bis(2-phenylpropan-2-yl)phenol
現地名: 2,4-ビス(α,α-ジメチルベンジル)フェノール
英語名: 2,4-Bis(alpha,alpha-dimethylbenzyl)phenol
分子式: C24H26O
分子量: 330.46

名称と別名

2772-45-42,4-Bis(alpha,alpha-dimethylbenzyl)phenol2,4-Bis(1-methyl-1-phenylethyl)phenol2,4-DicumylphenolPhenol, 2,4-bis(1-methyl-1-phenylethyl)-DTXSID70292419U10Z6U3JPDTXCID909241AH5 phenol cpdRefChem:82218220-466-02,4-bis(2-phenylpropan-2-yl)phenol

名称をさらに表示

2,4-ビス(α,α-ジメチルベンジル)フェノール2,4-ビス(1-メチル-1-フェニルエチル)フェノール2,4-ジ-α-クミルフェノール2，4-ビス（2-フェニルプロパン-2-イル）フェノール2,4-Bis(2,4-dibutanol2,4 DI-CUMYLPHENOL2,4-Bis(α,α-dimethyL2,4-bis(α,α-dimethylbenzyl)phenol2,4-Bis(α,α-dimethylbenzyl)phenol2,4-BIS(ALPHA,ALPHA-DIMETHYLBENZYL)

2,4-Di-alpha-cumylphenolMFCD001912422,4-Bis(|A,|A-dimethylbenzyl)phenolAKOS001017927NCGC00247990-02NCGC00247990-03Z56812043CAS-2772-45-4

データベース識別子

CAS: 2772-45-4
PubChem CID: 76013
DTXSID: DTXSID7029241
ChEMBL: CHEMBL3183863
UNII: 9U10Z6U3JP
EC Number: 220-466-0
Nikkaji: J299.227B

物性

構造計算による物性

XLogP: 7.2
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: 4
重原子数: 25
形式電荷: 0
複雑度: 412

実験および物理化学的性質

Chemical ClassesUV filter

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionOther Solid; Liquid

Collision Cross Section171.9 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7029241]

物理化学的性質

融点: 63 · 63-65 °C(lit.)
沸点: 206 °C15 · 206 °C15 mm Hg(lit.)
比重(密度): 1.063 · 1.063
屈折率: 1.638 · 1.6380 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 10.71 · 10.71±0.10(Predicted)
色: White to Light yellow
InChI: InChI=1S/C24H26O/c1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19/h5-17,25H,1-4H3
InChIKey: FMUYQRFTLHAARI-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(C(C)(C2=CC=CC=C2)C)C=C1C(C)(C1=CC=CC=C1)C
CAS データベース: 2772 · 2772-45-4(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2,4-Bis(1-methyl-1-phenylethyl)phenol (2772-45-4)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.

Warning

H319 (95.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Phenol, 2,4-bis(1-methyl-1-phenylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,4-bis(1-methyl-1-phenylethyl)- 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)

Status: Active Update: 08-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17219

Phenol, 2,4-bis(1-methyl-1-phenylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesEye Irrit. 2 (95.2%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 2907.19.8000
risk_code: 26-27-36/39-36
hazard_code: Xi
safety_code: 26-27-28-36/39
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

U.S. Production2023: 1,000,000 - <8,500,000 lb

Consumer UsesAntioxidant

Industry UsesUV stabilizer

General Manufacturing Information · 2 件

Plastics Material and Resin Manufacturing

Phenol, 2,4-bis(1-methyl-1-phenylethyl)-: ACTIVE

応用分野 · 2 件

使用UV Stabilizer and Antioxidant Intermediate

一般的な説明2,4-Bis(α,α-dimethylbenzyl)phenol is reported to possess antihistaminic activity. Structure of 2,4-bis(α,α-dimethylbenzyl)phenol is reported to have a torsion angle of 129.95(13)° for the C-C bond that connects the benzyl carbon to the phenol ring ortho to the OH group.