3-Oxocyclobutane-1-carboxylic acid (HCID 4913358)

이름 및 식별자

우선 이름: 3-Oxocyclobutane-1-carboxylic acid
IUPAC: 3-oxocyclobutane-1-carboxylic acid
영어명: 3-Oxocyclobutanecarboxylic acid
분자식: C5H6O3
분자량: 114.1

이름 및 동의어

3-oxocyclobutane-1-carboxylic AcidRefChem:504706639-432-53-oxocyclobutanecarboxylic acid23761-23-13-oxo-Cyclobutanecarboxylic acid3-Oxo-CyclobutanecarboxylicacidMFCD00100900C5H6O3(3-OXOCYCLOBUTYL)CARBOXYLIC ACIDCyclobutanecarboxylic acid, 3-oxo-F2124-0041

이름 더 보기

3-oxocyclobutane-1,1-dicarboxylic acid3-OxocycLIFLAB-BB F2124-00411-Carboxy-3-oxocyclobutane3-Oxocyclobutanecarboxylic3-Oxocyclobutanecarboxyli...Oxocyclobutanecarboxylic acid

3-oxocyclobutane-1-carboxylic acid;3-oxocyclobutane-1-carboxylic acid3-Oxo-1-cyclobutanecarboxylic acid3-Oxocyclobutanecarboxylicacidcyclobutanone-3-carboxylic acid3-Oxocylobutanecarboxylic acidSCHEMBL3014953-oxocyclobutane carboxylic acidDTXSID20406767

데이터베이스 식별자

CAS: 23761-23-1
PubChem CID: 4913358
DTXSID: DTXSID20406767
EC Number: 639-432-5
Nikkaji: J2.873.806D

물성

구조 계산 물성

XLogP: -0.8
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 131

물리화학적 성질

녹는점: 69 · 69-70℃
끓는 점: 296 °C · 296°C
밀도: 1.431 · 1.431
인화점: 147 °C · 147°C
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): 4.35 · 4.35±0.20(Predicted)
색상: 회백색
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C5H6O3/c6-4-1-3(2-4)5(7)8/h3H,1-2H2,(H,7,8)
InChIKey: IENOFRJPUPTEMI-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CC(=O)C1

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 4.3% (2 of 46) of reports.

Danger

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 10-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27734

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

안전 데이터

wgk: WGK 3
tsca: No
HS 번호: 29189900
risk_code: 22
hazard_code: Xn
safety_code: 26-37-60
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요3-Oxocyclobutanecarboxylic acid is an organic common intermediate compound used in pharmaceuticals, organic synthesis and organic light-emitting diode (OLED) intermediates. Abrocitinib, prepared from 3-Oxocyclobutanecarboxylic acid, is approved for the treatment of adult patients with atopic dermatitis (AD), as well as patients with refractory moderate to severe AD who have had limited or minimal response to other systemic medications.

용도3-Oxocyclobutanecarboxylic Acid (cas# 23761-23-1) is a compound useful in organic synthesis.

제조 방법 · 1건

The target product 3-oxocyclobutanecarboxylic acid is obtained by adopting acetone, bromine, and malononitrile as raw materials, adopting ethanol, DMF (dimethyl formamide), and water as solvents, adopting sodium iodide as an activating agent and tetrabutylammonium bromide (TBAB) as a phase transfer catalyst through three-step reaction.