2-アリルフェノール
2-Allylphenol
基本情報
- CAS
1745-81-9- 標準SMILES
C=CCc1ccccc1O- InChIKey
QIRNGVVZBINFMX-UHFFFAOYSA-N- 分子式
- C9H10O
- 平均分子量
- 134.17 g/mol
- 単同位体質量
- 134.07316494
概要
2-allylphenol is a member of the class of phenols that is phenol carrying an allyl group at position 2. It has a role as an antifungal agrochemical.
名称と識別子
- 優先名称
- 2-Allylphenol
- IUPAC
- 2-prop-2-enylphenol
- 現地名
- 2-アリルフェノール
- 英語名
- 2-Allylphenol
- 分子式
- C9H10O
- 分子量
- 134.18
名称と別名
2-ALLYLPHENOL1745-81-9o-AllylphenolPhenol, o-allyl-Phenol, 2-(2-propenyl)-2-prop-2-enylphenol2-(2-Propenyl)phenolDTXSID3022164O04F145ZJZCHEBI:39826NSC-1538DTXCID802164
名称をさらに表示
2-アリルフェノール2-(2-プロペニル)フェノールo-アリルフェノールｏアリルフェノルO‐アリルフェノール2-アリルフェノール, 98+%2-ALLYL-3-HYDROXYBENZALDEHYDE2LP2-ALDK591DKSI225-allylphenol2 llylphenolo-allyl-phenoALLYLPHENOL-2
RefChem:462904217-119-02-(prop-2-en-1-yl)phenolPhenol, (2-propenyl)-Phenol, 2-(2-propen-1-yl)-2-allyl-phenol(2-Propenyl)phenol2-prop-2-en-1-ylphenol
データベース識別子
- CAS
1745-81-9、26761-75-1- PubChem CID
- 15624
- DTXSID
DTXSID3022164- ChEMBL
CHEMBL1229950- ChEBI
CHEBI:39826- UNII
- O04F145ZJZ
- EC Number
- 217-119-0
- Nikkaji
- J34.550D
物性
構造計算による物性
- XLogP
- 2.7
- 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
- 2
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 109
実験および物理化学的性質
Chemical ClassesOther Classes -> Other Aromatic Compounds
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesOptical coefficient
Physical Description
Liquid
Light brown liquid with an odor like phenol; [Alfa Aesar MSDS]
Collision Cross Section128.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3022164]
物理化学的性質
- 融点
- -6 °C · -6 °C
- 沸点
- 220 °C · 220 °C (lit.)
- 比重(密度)
- 1.028 g/mL · 1.028 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.546(lit.)
- 闪点
- 192 °F · 192 °F
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- 7 g/L · 7g/L(20℃)
- 酸解離定数(Pka)
- 1 · pK1: 10.28 (25°C)
- 外見
- 油
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
Danger
H301+H311 (63.6%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]
P260, P262, P264, P264+P265, P270, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 195 reports by companies from 9 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-(2-propen-1-yl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-(2-propen-1-yl)- 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-allylphenol (EC: 217-119-0)
2-Allylphenol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion and skin absorption; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 3 (91.3%)
毒性情報
Adverse EffectsDermatotoxin - Skin burns.
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
化学と産業
用途と製造
U.S. Production2023: <75,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Phenol, 2-(2-propen-1-yl)-: ACTIVE
応用分野
使用2-Allylphenol is an protected intermediate in the synthesis of metabolites of Diclofenac (D436450), a nonsteroidal anti-inflammatory compound an decycloxygenase (COX) inhibitor.
上流・下流製品情報
下流製品
補足説明
定義ChEBI: A member of the class of phenols that is phenol carrying an allyl group at position 2.
関連反応
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化合物ノート
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