2-フェノキシベンズアルデヒド

o-Phenoxybenzaldehyde

HCID 88060CAS 19434-34-5

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1ccccc1Oc1ccccc1
InChIKey: IMPIIVKYTNMBCD-UHFFFAOYSA-N
分子式: C13H10O2
平均分子量: 198.22 g/mol
単同位体質量: 198.06807956

名称と識別子

優先名称: o-Phenoxybenzaldehyde
IUPAC: 2-phenoxybenzaldehyde
現地名: 2-フェノキシベンズアルデヒド
英語名: 2-Phenoxybenzaldehyde
分子式: C13H10O2
分子量: 198.22

名称と別名

2-phenoxybenzaldehydeo-PhenoxybenzaldehydeBenzaldehyde, 2-phenoxy-K5R9AE3HNKEINECS 243-061-0DTXSID10173057RefChem:167287DTXCID0095548243-061-019434-34-52-phenoxybenzenecarbaldehyde2-Formyldiphenyl ether

名称をさらに表示

2-フェノキシベンズアルデヒド2-ホルミルジフェニルエーテル2-フェノキシベンゼンカルブアルデヒド2-Phenoxybenzaldehyde 97%

MFCD00800666phenoxybenzaldehydeMLS000326714SMR0001792672-phenoxy-benzaldehydeOpera_ID_1384UNII-K5R9AE3HNK2-Phenoxybenzaldehyde97%

データベース識別子

CAS: 19434-34-5
PubChem CID: 88060
DTXSID: DTXSID10173057
ChEMBL: CHEMBL1402072
UNII: K5R9AE3HNK
EC Number: 243-061-0
Nikkaji: J242.814H

物性

構造計算による物性

XLogP: 3.3
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 197

物理化学的性質

沸点: 114 °C · 114°C 0,1mm
比重(密度): 1.154 · 1.154±0.06 g/cm3(Predicted)
屈折率: 1.6 to · 1.6000 to 1.6040
貯蔵温度: 2 · 2-8°C, stored under nitrogen
外見: clear liquid
色: Colorless to Yellow
水溶解度: 水に非常に溶けにくい。
InChI: 1S/C13H10O2/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-10H
InChIKey: IMPIIVKYTNMBCD-UHFFFAOYSA-N
SMILES: O=Cc1ccccc1Oc2ccccc2
CAS データベース: 19434 · 19434-34-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (86.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 44 reports by companies from 3 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

Hazard Classes and CategoriesAcute Tox. 4 (86.4%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: WGK 3
hs_code: 2912490090
risk_code: 22-36/37/38
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 26
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用2-Phenoxybenzaldehyde is used as a reagent in the synthesis of chiral 1,3,4-oxadiazol-2-ones as potent and highly selective FAAH inhibitors. Also used as a reagent in the synthesis of [4-(phenoxy)pyridin-3-yl]methylamines; a new class of selective noradrenaline reuptake inhibitors (NRI).