ethyl 1-(trifluoromethyl)cyclobutane-1-carboxylate

• ChemBase编号: 29751
• 分子式: C8H11F3O2
• 平均质量: 196.1669496
• 单一同位素质量: 196.07111425
• SMILES: C1(CCC1)(C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCC1)C(F)(F)F
• InChI: InChI=1S/C8H11F3O2/c1-2-13-6(12)7(4-3-5-7)8(9,10)11/h2-5H2,1H3
• InChIKey: AYUISFJYNKIHDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(trifluoromethyl)cyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-(trifluoromethyl)cyclobutane-1-carboxylate
• 别名: 1-(三氟甲基)环丁烷羧酸乙酯; 1-(Trifluoromethyl)cyclobutanecarboxylic acid ethyl ester; 1-(Trifluoromethyl)cyclobutanecarboxylic acid ethyl ester; Ethyl 1-(trifluoromethyl)cyclobutanecarboxylate

登记号

• CAS号: 1040683-08-6
• MDL号: MFCD10699116
• PubChem SID: 160993058
• PubChem CID: 28309116

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.4241626
• LogD (pH = 7.4): 2.4241626
• Log P: 2.4241626
• 摩尔折射率: 39.5951 cm^3
• 极化性: 15.060928 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 61-63°C/20mm; 62°C/20 mmHg

安全信息

• 保存注意事项: FLAMMABLE
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P280G-P305+P351+P338

产品相关信息

• 纯度: 95%; 97%