4-ヒドロキシメチル安息香酸

4-(Hydroxymethyl)benzoic acid

HCID 76360CAS 3006-96-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc(CO)cc1
InChIKey: WWYFPDXEIFBNKE-UHFFFAOYSA-N
分子式: C8H8O3
平均分子量: 152.15 g/mol
単同位体質量: 152.04734412

名称と識別子

優先名称: 4-(Hydroxymethyl)benzoic acid
IUPAC: 4-(hydroxymethyl)benzoic acid
現地名: 4-ヒドロキシメチル安息香酸
英語名: 4-(Hydroxymethyl)benzoic acid
分子式: C8H8O3
分子量: 152.15

名称と別名

4-(Hydroxymethyl)benzoic acid3006-96-0Benzoic acid, 4-(hydroxymethyl)-UNII-9Z28L8STHD9Z28L8STHDp-(hydroxymethyl)benzoic acidP-CARBOXYBENZYL ALCOHOLDTXSID40184111.ALPHA.-HYDROXY-P-TOLUIC ACIDRefChem:97475DTXCID50106602ALPHA-HYDROXY-P-TOLUIC ACID

名称をさらに表示

4-ヒドロキシメチル安息香酸4-(ヒドロキシメチエル)安息香酸HMBAECAMSULE RELATED COMPOUND B (4-(ヒドロキシメチル)安息香酸)HMBA4-Hydroxythylbenzoic acid4-(hydroxymethyl)benzoatehb linkerHMBA NovabiochemRARECHEM AL BO 1443Eprosartan USP RC ECarbadox Impurity 3

628-233-94-HYDROXYMETHYLBENZOIC ACIDHMBA Linker96937-45-0MFCD000175984-hydroxymethyl-benzoic acid4-(hydroxymethyl)-benzoic acidBenzoic acid, 4-hydroxymethyl-

データベース識別子

CAS: 3006-96-0
PubChem CID: 76360
DTXSID: DTXSID40184111
ChEMBL: CHEMBL4636837
UNII: 9Z28L8STHD
EC Number: 628-233-9
Nikkaji: J256.581A

物性

構造計算による物性

XLogP: 0.9
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 136

実験および物理化学的性質

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

LogP0.92

物理化学的性質

融点: 182 · 182-185 °C (lit.)
沸点: 140 · 140-150 °C(Press: 9 Torr)
比重(密度): 1.314 · 1.314±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO、メタノール
酸解離定数(Pka): 4.16 · 4.16±0.10(Predicted)
外見: 粗繊維
色: 白い
BRN: 2690023 · 2690023
InChI: InChI=1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKey: WWYFPDXEIFBNKE-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(CO)C=C1
LogP: 0.93 · 0.930
CAS データベース: 3006 · 3006-96-0(CAS DataBase Reference)

化学的性質

化学的特性Off-white solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 47 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29181990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

応用分野

用途ペプチド固相合成(FMOC法)及び有機固相合成用のリンカー。

使用4-(Hydroxymethyl)benzoic Acid is an intermediate in the synthesis of Eprosartan (E590100), a prototype of the imidazoleacrylic acid angiotensin II receptor antagonists used as an antihypertensive age nt.