4-ベンジルオキシ安息香酸

4-(Benzyloxy)benzoic acid

HCID 73880CAS 1486-51-7

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc(OCc2ccccc2)cc1
InChIKey: AQSCHALQLXXKKC-UHFFFAOYSA-N
分子式: C14H12O3
平均分子量: 228.24 g/mol
単同位体質量: 228.07864424

概要

4-(Benzyloxy)benzoic acid is a member of benzoic acids.

名称と識別子

優先名称: 4-(Benzyloxy)benzoic acid
IUPAC: 4-phenylmethoxybenzoic acid
現地名: 4-ベンジルオキシ安息香酸
英語名: 4-Benzyloxybenzoic acid
分子式: C14H12O3
分子量: 228.24

名称と別名

4-Benzyloxybenzoic acid4-(benzyloxy)benzoic acid1486-51-7Benzoic acid, 4-(phenylmethoxy)-4K45H4G7KPNSC-16633DTXSID00164030BRL-14280RefChem:912246DTXCID8086521216-066-04-phenylmethoxybenzoic acid

名称をさらに表示

4-ベンジルオキシ安息香酸4-(フェニルメトキシ)安息香酸4-(ベンジルオキシ)安息香酸BRL 14280AKOS BBB/285AKOS BB-8602ASISCHEM A95731VITAS-BB TBB000342ART-CHEM-BB B025595RARECHEM AL BO 0684p-(Benzyloxy)benzoesure4-phenylmethoxybenzoate

4-(phenylmethoxy)benzoic acidMFCD000165274-benzyloxy benzoic acidp-(Benzyloxy)benzoic acid4benzyloxybenzoic acidNSC 16633CHEMBL3134411CCG-43304

データベース識別子

CAS: 1486-51-7
PubChem CID: 73880
DTXSID: DTXSID00164030
ChEMBL: CHEMBL3134411
ChEBI: CHEBI:194624
UNII: 4K45H4G7KP
EC Number: 216-066-0
Nikkaji: J206.692K

物性

構造計算による物性

XLogP: 3.3
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 238

物理化学的性質

融点: 189 · 189-192 °C(lit.)
沸点: 396.3 · 396.3±17.0 °C(Predicted)
比重(密度): 1.222 · 1.222
貯蔵温度: Sealed in dry,Room Temperature
溶解性: very faint turbidity in Pyridine
外見: powder to crystal
酸解離定数(Pka): 4.46 · 4.46±0.10(Predicted)
色: White to Almost white
BRN: 2111640 · 2111640
InChI: InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
InChIKey: AQSCHALQLXXKKC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1
CAS データベース: 1486 · 1486-51-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (83.3%): 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (83.3%)

安全データ

wgk: 3
hs_code: 29189900
risk_code: 22-36
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用4-Benzyloxybenzoic acid may be used in the preparation of 1,3-phenylene bis(4-benzyloxybenzoate). It may also be used in the preparation of (-)-(2R,3R)-5,7-bis(benzyloxy)-2-[3,4,5-tris(benzyloxy)-phenyl]chroman-3-yl-(4-benzyloxy)benzoate.

一般的な説明4-Benzyloxybenzoic acid is a substituted benzoic acid that can be prepared by the benzylation of 4-hydroxybenzoic acid with benzyl bromide.