3-メチレンシクロブタンカルボン酸

3-Methylenecyclobutanecarboxylic acid

HCID 27475CAS 15760-36-8

部分構造検索類似構造を探す

基本情報

標準SMILES: C=C1CC(C(=O)O)C1
InChIKey: NNKLICLIBKMDOY-UHFFFAOYSA-N
分子式: C6H8O2
平均分子量: 112.13 g/mol
単同位体質量: 112.0524295

名称と識別子

優先名称: 3-Methylenecyclobutanecarboxylic acid
IUPAC: 3-methylidenecyclobutane-1-carboxylic acid
現地名: 3-メチレンシクロブタンカルボン酸
英語名: 3-METHYLENECYCLOBUTANECARBOXYLIC ACID
分子式: C6H8O2
分子量: 112.13

名称と別名

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

名称をさらに表示

3-メチレンシクロブタンカルボン酸3-メチリデンシクロブタン-1-カルボン酸RARECHEM 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

データベース識別子

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

物性

構造計算による物性

XLogP: 0.5
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 129

物理化学的性質

沸点: 102.5 · 102.5-103 °C(Press: 11 Torr)
比重(密度): 1.12 · 1.12±0.1 g/cm3(Predicted)
屈折率: 1.46 · 1.46
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 4.52 · 4.52±0.20(Predicted)
外見: liquid
色: 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

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

毒性: mouse,LD50,intraperitoneal,500mg/kg (500mg/kg),National Technical Information Service. Vol. AD430-559,
hs_code: 2916399090
risk_code: 22
hazard_code: F,Xn
hazard_class: IRRITANT