3-메틸렌사이클로부탄카복실산

3-메틸렌사이클로부탄카복실산 · 3-methylenecyclobutane-1-carboxylic acid · 3-Methylidenecyclobutane-1-carboxylic acid · RARECHEM AL BO 0919 · 3-Methylenecyclobutanecarboxylic · 3-methylene-cyclobutanecarboxylicaci · 3-METHYLENECYCLOBUTANECARBOXYLIC ACID · 3-methylidenecyclobutanecarboxylic acid

https://huagongshe.com/ko/chemical/27475

식별자 및 물리적 특성

CAS No.	15760-36-8
분자식	C6H8O2
평균 분자량	112.13 g/mol
단동위원소 질량	112.0524295 g/mol
SMILES	C=C1CC(C(=O)O)C1
InChIKey	NNKLICLIBKMDOY-UHFFFAOYSA-N
PubChem CID	27475
EC No.	692-323-4
DTXSID	DTXSID40166295
현지명	3-메틸렌사이클로부탄카복실산

화학 및 물리적 성질

XLogP	0.5
극성 표면적	37.3
수소 결합 공여자 수	1
수소 결합 수용자 수	2
회전 가능 결합 수	1
무거운 원자 수	8
형식 전하	0
복잡도	129
끓는 점	102.5-103 °C(Press: 11 Torr)
밀도	1.12±0.1 g/cm3(Predicted)
굴절률	1.46
저장 조건	under inert gas (nitrogen or Argon) at 2-8°C
pKa(산도 계수)	4.52±0.20(Predicted)
물리적 상태	액체
색상	Clear, colourless
InChI	InChI=1S/C6H8O2/c1-4-2-5(3-4)6(7)8/h5H,1-3H2,(H,7,8)
InChIKey	NNKLICLIBKMDOY-UHFFFAOYSA-N
SMILES	C1(C(O)=O)CC(=C)C1

안전 및 규제

GHS 분류	DangerH302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (50%)
독성	mouse,LD50,intraperitoneal,500mg/kg (500mg/kg),National Technical Information Service. Vol. AD430-559,
관세 코드	2916399090
위험 문구(R)	22
위험 표시	F,Xn
위험 등급	IRRITANT