2,4-ビス(α,α-ジメチルベンジル)フェノール
2,4-Dicumylphenol
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基本情報
- CAS
2772-45-4- 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補完中
- XLogP
- 7.2
- 極性表面積
- 20.2 Ų
- 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 Ų [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
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
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
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
Plastics Material and Resin Manufacturing
Phenol, 2,4-bis(1-methyl-1-phenylethyl)-: ACTIVE
応用分野
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.
上流・下流製品情報
上流原料
下流製品
関連反応
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