2-アリルフェノール

2-Allylphenol

HCID 15624CAS 1745-81-9

基本情報

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-phenol2-prop-2-en-1-ylphenolMFCD00002250

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 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: 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 · 2 件

Liquid

Light brown liquid with an odor like phenol; [Alfa Aesar MSDS]

Collision Cross Section128.1 Å² [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
色: 無色
PH: 6 · 6-7 (100g/l, H2O, 20℃)
水溶解度: 7 g/L · 7g/L(20℃)
BRN: 742121 · 742121
InChI: 1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2
InChIKey: QIRNGVVZBINFMX-UHFFFAOYSA-N
SMILES: Oc1ccccc1CC=C
LogP: 2.91 · 2.91
CAS データベース: 1745 · 1745-81-9(CAS DataBase Reference)
NISTの化学物質情報: 2 · Phenol, 2-(2-propenyl)-(1745-81-9)
EPAの化学物質情報: 2 · Phenol, 2-(2-propenyl)- (1745-81-9)

化学的性質

化学的特性clear colourless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

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 · 3 件

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)

Status: Active Update: 02-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/21064

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: SJ3850000
ridadr: UN 2923 8/PG 3
hs_code: 29071900
risk_code: 21/22-34-36/38
化審法: (3)-2840
消防法: 危-4-3-III
hazard_code: C,Xi
safety_code: 26-36/37/39-45-24/25-23
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 OralEye Dam. 1Skin Corr. 1B
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

用途と製造

U.S. Production2023: <75,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 件

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.