CAS 104224-63-7 1-(5-Bromo-2-methoxyphenyl)adamantane (HCID 3285024)

基本情報

CAS: 104224-63-7
標準SMILES: COc1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: QQAMHHZQONQBFZ-UHFFFAOYSA-N
分子式: C17H21BrO
平均分子量: 321.3 g/mol
単同位体質量: 320.07758

名称と識別子

優先名称: 1-(5-Bromo-2-methoxyphenyl)adamantane
IUPAC: 1-(5-bromo-2-methoxyphenyl)adamantane
現地名: 2-(1-アダマンチル)-4-ブロモアニソール
英語名: 1-(5-Bromo-2-methoxy-phenyl)adamantane
分子式: C17H21BrO
分子量: 321.25

名称と別名

104224-63-71-(5-bromo-2-methoxyphenyl)adamantane2-(1-Adamantyl)-4-bromoanisoleDTXSID30391054RefChem:426247DTXCID50341915689-408-3926-283-91-(5-Bromo-2-methoxy-phenyl)adamantaneMFCD038553082-(1-Adamantane)-4-bromoanisoleTricyclo[3.3.1.13,7]decane, 1-(5-bromo-2-methoxyphenyl)-

名称をさらに表示

2-(1-アダマンチル)-4-ブロモアニソール1-(5-ブロモ-2-メトキシフェニル)アダマンタン(3r)-1-(5-ブロモ-2-メトキシフェニル)アダマンタンAdap-int ACAS:104224-63-71-(5-Bromo-2-methoxyAdapalene IMpurity J2-Adamantyl-4-bromoanisole1-(5-bromo-2-methoxyphenyl)-2-(1-adamantanyl)-4-bromoanisole(1 - ADMANTYL) - 4 BROMO ANISOLE

C17H21BrO2-(1-adamantyl)-4-bromomethoxybenzene2-(1-Adamantyl)-4-bromo-anisoleSTK664462AC-77651-(5-bromo-2-methoxyphenyl)-adamantane3-(1-adamantyl)-1-bromo-4-methoxybenzene2-(1-Adamantyl)-4-bromo anisole

データベース識別子

CAS: 104224-63-7
PubChem CID: 3285024
DTXSID: DTXSID30391054
EC Number: 689-408-3、926-283-9
Nikkaji: J3.152.312E

物性

構造計算による物性

XLogP: 6
極性表面積: 9.2 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 19
形式電荷: 0
複雑度: 312

物理化学的性質

融点: 139 · 139-141°C
沸点: 402.5 · 402.5±38.0 °C(Predicted)
比重(密度): 1.346 · 1.346±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、酢酸エチル（微量）
外見: 個体
色: 白い
InChI: InChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3
InChIKey: QQAMHHZQONQBFZ-UHFFFAOYSA-N
SMILES: C12(C3=CC(Br)=CC=C3OC)CC3CC(CC(C3)C1)C2
CAS データベース: 104224 · 104224-63-7(CAS DataBase Reference)

化学的性質

化学的特性1-(5-Bromo-2-methoxy-phenyl)adamantane Appearance is white Solid or white to light yellow powder to crystalline, melting point 144℃.

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (37.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (37.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (62.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 06-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30818

Hazard Classes and CategoriesAcute Tox. 3 (12.5%)；Acute Tox. 4 (37.5%)；Acute Tox. 4 (25%)；Skin Irrit. 2 (75%)；Eye Irrit. 2 (75%)；Acute Tox. 4 (37.5%)；STOT SE 3 (62.5%)

法規制情報

Regulatory InformationStatus: Active Update: 06-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30818

安全データ

化学と産業

応用分野

説明1-(5-Bromo-2-methoxy-phenyl)adamantane is an organic synthesis reagent for the preparation of the adapalene intermediate 6-bromo-2-naphthalenecarboxylate.

使用Adapalene (A225000) impurity.