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

• ChemBase编号: 60030
• 分子式: C12H8F3NO3
• 平均质量: 271.1920296
• 单一同位素质量: 271.04562778
• SMILES: c1(c(=O)c2c(c(c(c(c2)F)F)F)[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)cc(c(c2F)F)F
• InChI: InChI=1S/C12H8F3NO3/c1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(13)8(14)9(10)15/h3-4H,2H2,1H3,(H,16,17)
• InChIKey: ONQDAESGZUODFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate
• 别名: 3-乙氧基羰基-6,7,8-三氟-1,4-氢-4-氧喹啉; 6,7,8-三氟-1,4-二氢-4-氧代-3-喹啉羧酸乙酯; 3-Ethoxycarbonyl-6,7,8-trifluoro-1,4-hydro-4-oxoquinoline; Ethyl 6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylate; Ethyl 6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

登记号

• CAS号: 79660-46-1
• MDL号: MFCD00276021
• PubChem SID: 162025771; 24874219
• PubChem CID: 2733972

理论计算性质

• Acid pKa: 5.0024033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1470249
• LogD (pH = 7.4): 1.430587
• Log P: 2.7013142
• 摩尔折射率: 61.2599 cm^3
• 极化性: 21.756996 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 275 - 277°C; 275 °C (dec.)(lit.)
• 疏水性(logP): 1.247

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: VB2009830
• 德国WGK号: 2
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 98%
• Empirical Formula (Hill Notation): C12H8F3NO3

详细说明

Sigma Aldrich - 521647

包装
10 g in glass bottle