CAS 56674-87-4 4-Oxoadamantane-1-carboxylic acid (HCID 2842515)

基本情報

CAS: 56674-87-4
標準SMILES: O=C1C2CC3CC1CC(C(=O)O)(C3)C2
InChIKey: VFNJWHFPIRNNRQ-UHFFFAOYSA-N
分子式: C11H14O3
平均分子量: 194.23 g/mol
単同位体質量: 194.09429431

名称と識別子

優先名称: 4-Oxoadamantane-1-carboxylic acid
IUPAC: 4-oxoadamantane-1-carboxylic acid
現地名: 4-オキソアダマンタン-1-カルボン酸
英語名: 2-Adamantone-5-carboxylic acid
分子式: C11H14O3
分子量: 194.23

名称と別名

4-Oxoadamantane-1-carboxylic acid56674-87-4DTXSID80385706RefChem:100272DTXCID90336729689-257-3VFNJWHFPIRNNRQ-UHFFFAOYSA-N2-Adamantone-5-carboxylic acid4-OXO-1-ADAMANTANECARBOXYLIC ACID2-Adamantanone-5-carboxylic acidMFCD01825769tricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid, 4-oxo-

名称をさらに表示

2-アダマンタノン-5-カルボン酸AKOS BC-0516Adamantane Impurity 155-Carboxy-2-Adamantanone1-Carboxy-4-oxoadamantane5-Carboxy-2-Adamantannone4-KETO-1-ADAMANTANECARBOXYLIC ACID

ChemDiv3_000437Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 4-oxo-1-carboxy-4-adamantanone1-carboxyadamantan-4-oneOprea1_199202SCHEMBL3289504-Oxoadamantane-1-carboxylicacid4-Oxoadamantan-1-carboxylic acid

データベース識別子

CAS: 56674-87-4
PubChem CID: 2842515
DTXSID: DTXSID80385706
EC Number: 689-257-3

物性

構造計算による物性

XLogP: 0.7
極性表面積: 54.4 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: 1
重原子数: 14
形式電荷: 0
複雑度: 302

物理化学的性質

融点: 169.5 · 169.5-171.0 °C(Solv: ethyl ether (60-29-7))
沸点: 367.6 · 367.6±35.0 °C(Predicted)
比重(密度): 1.358 · 1.358±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4.45 · 4.45±0.20(Predicted)
InChI: InChI=1S/C11H14O3/c12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-8H,1-5H2,(H,13,14)
InChIKey: VFNJWHFPIRNNRQ-UHFFFAOYSA-N
SMILES: C12(C(O)=O)CC3CC(CC(C3=O)C1)C2

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (33.3%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.