ethyl 5-chloro-2,2,3,3,4,4-hexafluoro-5-oxopentanoate

• ChemBase编号: 9412
• 分子式: C7H5ClF6O3
• 平均质量: 286.5562192
• 单一同位素质量: 285.98314102
• SMILES: O=C(C(C(C(C(=O)Cl)(F)F)(F)F)(F)F)OCC
• Canonical SMILES: CCOC(=O)C(C(C(C(=O)Cl)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H5ClF6O3/c1-2-17-4(16)6(11,12)7(13,14)5(9,10)3(8)15/h2H2,1H3
• InChIKey: OLRXGDHRDQKNGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-chloro-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
• IUPAC传统名: ethyl 5-chloro-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
• 别名: 乙基六氟戊二酰基氯; 4-Carbethoxyhexafluorobutyryl chloride; 4-Carboethoxyhexafluorobutyryl chloride; Hexafluoroglutaric acid monoethyl ester chloride; Ethyl hexafluoroglutaryl chloride; 4-Carbethoxyhexafluorobutyryl chloride; Ethyl 5-chloro-2,2,3,3,4,4-hexafluoro-5-oxopentanoate; Ethyl hexafluoroglutaryl chloride 97%

登记号

• CAS号: 18381-53-8
• EC号: 000-000-0
• MDL号: MFCD00054671
• Beilstein号: 1884844
• PubChem SID: 160972719
• PubChem CID: 161251

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8742082
• LogD (pH = 7.4): 2.8742082
• Log P: 2.8742082
• 摩尔折射率: 41.8188 cm^3
• 极化性: 16.320917 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 158-160°C; 159°C
• 密度: 1.47; 1.470
• 折射率: 1.359; 1.3590

安全信息

• 保存注意事项: CORROSIVE; Corrosive; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: UN3265
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34
• 安全公开号: 20-26-36/37/39-45-60
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

产品相关信息

• 纯度: 97%

详细说明

Apollo Scientific Ltd - PC5439

Derivatising agent for GC; Superior reagent in quantitation of Amphetamine & Methamphetamine in urine by GC/MS