ethyl 1-ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase编号: 140664
• 分子式: C14H12F3NO3
• 平均质量: 299.2451896
• 单一同位素质量: 299.07692791
• SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CC)c2c(c1=O)cc(c(c2F)F)F
• InChI: InChI=1S/C14H12F3NO3/c1-3-18-6-8(14(20)21-4-2)13(19)7-5-9(15)10(16)11(17)12(7)18/h5-6H,3-4H2,1-2H3
• InChIKey: LWLLHOVWIFISMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
• 别名: 1-乙基-6,7,8-三氟-1,4-二氢-4-氧代-3-喹啉甲酸乙酯; 三氟-1,4-二氢-4-氧代-3-喹啉甲酸乙酯; Ethyl 1-ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate; Ethyl 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate; 1-Ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid ethyl ester; Ethyl 1-ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

登记号

• CAS号: 100501-62-0
• EC号: 405-880-3
• MDL号: MFCD00276022
• PubChem SID: 24885389; 162234905
• PubChem CID: 5140913

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8940547
• LogD (pH = 7.4): 2.8940547
• Log P: 2.8940547
• 摩尔折射率: 70.2433 cm^3
• 极化性: 25.350346 Å^3
• 极化表面积: 46.61 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

• 熔点: 204-208 °C; 204-208°C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 43-52/53
• 安全公开号: 24-37-61
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H317-H402-H412; H317-H412
• GHS警示性声明: P273-P280; P280G-P262-P273
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 97%; 97% (dry wt.), may cont. up to 5% water; 98%
• Empirical Formula (Hill Notation): C14H12F3NO3

详细说明

Sigma Aldrich - 677701

包装
25 g in glass bottle