4-(フェノキシメチル)安息香酸

4-(Phenoxymethyl)benzoic acid

HCID 737267

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基本情報

CAS: 31719-76-3
標準SMILES: O=C(O)c1ccc(COc2ccccc2)cc1
InChIKey: GRBUVHSYBRTCIB-UHFFFAOYSA-N
分子式: C14H12O3
平均分子量: 228.24 g/mol
単同位体質量: 228.07864424

名称と識別子

優先名称: 4-(Phenoxymethyl)benzoic acid
IUPAC: 4-(phenoxymethyl)benzoic acid
現地名: 4-(フェノキシメチル)安息香酸
英語名: 4-(Phenoxymethyl)benzenecarboxylic acid
分子式: C14H12O3
分子量: 228.24

名称と別名

4-(phenoxymethyl)benzoic acid31719-76-3RefChem:2892804-(phenoxymethyl)benzenecarboxylic acid4-Phenoxymethyl-benzoic acidMFCD006232684-(Phenoxymethyl)-benzoic acidCHEMBL44430204-Phenoxymethylbenzoic Acid4-(phenoxymethyl)benzoicacidOprea1_535179Oprea1_842399

名称をさらに表示

4-(フェノキシメチル)安息香酸4-(フェノキシメチル)ベンゼンカルボン酸CHEMBRDG-BB 70352074-(PhenoxyMethyl)benzoateBenzoic acid, 4-(phenoxymethyl)-4-(phenoxymethyl)benzoic acid(SALTDATA: FREE)

orb3030747SCHEMBL1750167SCHEMBL5748510SCHEMBL7383564SCHEMBL8026591CHEBI:195062GRBUVHSYBRTCIB-UHFFFAOYSA-NHMS1783E05

データベース識別子

CAS: 31719-76-3
PubChem CID: 737267
ChEMBL: CHEMBL4443020
ChEBI: CHEBI:195062
EC Number: 998-674-2
Nikkaji: J1.600.183J

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: 223 · 223-226°C
沸点: 401.8 · 401.8±28.0 °C(Predicted)
比重(密度): 1.222 · 1.222±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4.19 · 4.19±0.10(Predicted)
CAS データベース: 31719 · 31719-76-3

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.