3-메틸렌사이클로부탄카복실산

3-Methylenecyclobutanecarboxylic acid

HCID 27475CAS 15760-36-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C=C1CC(C(=O)O)C1
InChIKey: NNKLICLIBKMDOY-UHFFFAOYSA-N
분자식: C6H8O2
평균 분자량: 112.13 g/mol
단동위원소 질량: 112.0524295

이름 및 식별자

우선 이름: 3-Methylenecyclobutanecarboxylic acid
IUPAC: 3-methylidenecyclobutane-1-carboxylic acid
현지명: 3-메틸렌사이클로부탄카복실산
영어명: 3-METHYLENECYCLOBUTANECARBOXYLIC ACID
분자식: C6H8O2
분자량: 112.13

이름 및 동의어

3-Methylenecyclobutanecarboxylic acidCYCLOBUTANECARBOXYLIC ACID, 3-METHYLENE-USAF A-16047BRN 2637143DTXSID401662954-09-00-00110 (Beilstein Handbook Reference)RefChem:281108DTXCID7088786692-323-415760-36-83-methylidenecyclobutane-1-carboxylic acidMFCD00101901

이름 더 보기

3-메틸렌사이클로부탄카복실산RARECHEM AL BO 09193-Methylenecyclobutanecarboxylic3-methylene-cyclobutanecarboxylicaci3-Methylenecyclobutane-1-carboxylicacid97%3-Methylenecyclobutane-1-carboxylic acid 97%

3-Methylenecyclobutane-1-carboxylic acid3-methylidenecyclobutanecarboxylic acid3-Methylen-cyclobutancarbonsaeure3-Methylenecyclobutanecarboxylicacid3-methylene-cyclobutanecarboxylic acidSCHEMBL399574NNKLICLIBKMDOY-UHFFFAOYSA-NCS-M1233

데이터베이스 식별자

CAS: 15760-36-8
PubChem CID: 27475
DTXSID: DTXSID40166295
EC Number: 692-323-4
Nikkaji: J48.585C

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 129

물리화학적 성질

끓는 점: 102.5 · 102.5-103 °C(Press: 11 Torr)
밀도: 1.12 · 1.12±0.1 g/cm3(Predicted)
굴절률: 1.46 · 1.46
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 4.52 · 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

GHS Classification · 4건

Danger

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute 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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

독성: mouse,LD50,intraperitoneal,500mg/kg (500mg/kg),National Technical Information Service. Vol. AD430-559,
HS 번호: 2916399090
risk_code: 22
hazard_code: F,Xn
위험 등급: IRRITANT