pentafluorophenyl acetate

• ChemBase编号: 143644
• 分子式: C8H3F5O2
• 平均质量: 226.100236
• 单一同位素质量: 226.00532044
• SMILES: CC(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: CC(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H3F5O2/c1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13/h1H3
• InChIKey: ZXTVBLZVILLKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl acetate
• IUPAC传统名: pentafluorophenyl acetate
• 别名: Acetic acid pentafluorophenyl ester; Pentafluorophenyl acetate

登记号

• CAS号: 19220-93-0
• EC号: 242-891-0
• MDL号: MFCD00015552
• Beilstein号: 1985849
• PubChem SID: 24898997; 24869670; 162237862
• PubChem CID: 87968

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2940164
• LogD (pH = 7.4): 2.2940164
• Log P: 2.2940164
• 摩尔折射率: 38.2724 cm^3
• 极化性: 14.101785 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 27-30 °C
• 沸点: 59-60 °C/12 mmHg

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (GC); ≥99.0% (GC)
• 级别: puriss.
• Empirical Formula (Hill Notation): C8H3F5O2

详细说明

Sigma Aldrich - 46026

Other Notes
Highly reactive reagent for the acetylation of N and O functions under mild conditions, with outstanding selectivity toward the former1