4-nitrophenyl 2,2,2-trifluoroacetate

• ChemBase编号: 12028
• 分子式: C8H4F3NO4
• 平均质量: 235.1168696
• 单一同位素质量: 235.00924227
• SMILES: C(=O)(Oc1ccc(cc1)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H4F3NO4/c9-8(10,11)7(13)16-6-3-1-5(2-4-6)12(14)15/h1-4H
• InChIKey: JFOIBTLTZWOAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitrophenyl 2,2,2-trifluoroacetate
• IUPAC传统名: 4-nitrophenyl 2,2,2-trifluoroacetate
• 别名: 对硝基三氟乙酸苯酯; 4-Nitrophenyl trifluoroacetate; 4-Nitrophenyl trifluoroacetate; p-NITROPHENYLTRIFLUOROACETATE; 4-Nitrophenyl trifluoroacetate 99%; 4-Nitrophenyl trifluoroacetate; Sakakibara's Reagent; p-NITROPHENYL TRIFLUOROACETATE

登记号

• CAS号: 658-78-6
• EC号: 211-524-6
• MDL号: MFCD00007324
• Beilstein号: 658785
• PubChem SID: 24897562; 24889544; 160975335
• PubChem CID: 69569

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6528196
• LogD (pH = 7.4): 2.6528196
• Log P: 2.6528196
• 摩尔折射率: 45.5253 cm^3
• 极化性: 16.444925 Å^3
• 极化表面积: 72.12 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: 35-39 °C(lit.); 35-39°C; 36-38 °C; 37-39°C
• 沸点: 120 °C/12 mmHg(lit.); 120°C/12mm
• 闪点: >110°C; 110 °C; 230 °F

安全信息

• 保存条件: 2-8°C, Desiccate
• 保存注意事项: Harmful/Irritant/Keep Cold; IRRITANT, MOISTURE SENSITIVE
• 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
• TSCA收录: false
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC); 99%
• 级别: purum
• 线性分子式: CF3CO2C6H4NO2

详细说明

MP Biomedicals - 02151769

Off-white to light yellow powder Reagent for preparation of nitrophenyl esters of amino acids.

MP Biomedicals - 05222228

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC4315

Useful reagent for trifluoroacetylation of amines & for peptide coupling: Bull Chem Soc, Japan., 37, 1231(1964)

Sigma Aldrich - N22657

包装
5, 25 g in glass bottle

Sigma Aldrich - 91735

Other Notes
用于由酸制备 4-硝基苯基活性酯的试剂1,2