Benzaldehyde, 4-(phenylmethoxy)- (HCID 78109)

名称と識別子

優先名称: Benzaldehyde, 4-(phenylmethoxy)-
IUPAC: 4-phenylmethoxybenzaldehyde
現地名: 4-ベンジルオキシベンズアルデヒド
英語名: 4-Benzyloxybenzaldehyde
分子式: C14H12O2
分子量: 212.24

名称と別名

4-Benzyloxybenzaldehyde4-(Benzyloxy)benzaldehyde4397-53-9Benzaldehyde, 4-(phenylmethoxy)-Benzaldehyde, p-(benzyloxy)-p-(Benzyloxy)benzaldehydeNSC 28298NSC 131669DTXSID5063441EINECS 224-527-24-(phenylmethoxybenzaldehydeRefChem:561363

名称をさらに表示

4-ベンジルオキシベンズアルデヒド4-(フェニルメトキシ)ベンズアルデヒド4-(ベンジルオキシ)ベンズアルデヒド4‐ベンジルオキシベンズアルデヒドP-(ベンジルオキシ)ベンズアルデヒドAKOS AU36-M28ASISCHEM R39515AKOS BBS-00003143TIMTEC-BB SBB0005264-BenzyloxybenzaldehOTAVA-BB BB7018801949LABOTEST-BB LT00233210

DTXCID7040287Benzaldehyde, p-(benzyloxy)-(8CI)224-527-24-(Phenylmethoxy)benzaldehyde4-phenylmethoxybenzaldehydep-benzyloxybenzaldehyde151896-98-9MFCD00003387

データベース識別子

CAS: 4397-53-9
PubChem CID: 78109
DTXSID: DTXSID5063441
ChEMBL: CHEMBL58010
UNII: T6NE7S92Z9
EC Number: 224-527-2
Nikkaji: J205.777H

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: 4
重原子数: 16
形式電荷: 0
複雑度: 201

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 71 · 71-74 °C (lit.)
沸点: 197 · 197-199 °C (11 mmHg)
比重(密度): 1.1035 · 1.1035 (rough estimate)
屈折率: 1.6 · 1.6000 (estimate)
闪点: 197 · 197-199°C/20mm
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム（少量）、酢酸エチル（少量）
外見: 結晶性粉末
色: クリーム色から黄色
水溶解度: 不溶性
BRN: 1242385 · 1242385
InChI: 1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2
InChIKey: ZVTWZSXLLMNMQC-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(OCc2ccccc2)cc1
LogP: 3.36 · 3.360 (est)
CAS データベース: 4397 · 4397-53-9(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzyl 4-formylphenyl ether(4397-53-9)
EPAの化学物質情報: 4 · Benzaldehyde, 4-(phenylmethoxy)- (4397-53-9)

化学的性質

化学的特性creamish to yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationBenzaldehyde, 4-(phenylmethoxy)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

F: 9-23
wgk: 3
tsca: TSCA listed
hs_code: 29124900
safety_code: 24/25
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzaldehyde, 4-(phenylmethoxy)-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用4-Benzyloxybenzaldehyde is a position isomer of the adenylyl cyclase activator 2-Benzyloxybenzaldehyde. 4-Benzyloxybenzaldehyde also has much less potent anticancer activity against HL-60 cells that i ts isomeric counterpart.

一般的な説明4-(Benzyloxy)benzaldehyde was used in the synthesis of (5-fluoro-(2R*,3S*)-2,3-bis(4-hydroxyphenyl)pentanenitrile),an estrogen receptor β-selective ligand.