tert-butyl benzenecarboperoxoate

• ChemBase编号: 110388
• 分子式: C11H14O3
• 平均质量: 194.22706
• 单一同位素质量: 194.09429431
• SMILES: CC(C)(C)OOC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OOC(C)(C)C
• InChI: InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
• InChIKey: GJBRNHKUVLOCEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl benzenecarboperoxoate
• IUPAC传统名: benzoyl T-butyl peroxide
• 别名: 过氧化叔丁基苯甲酸酯; 过氧化苯甲酸叔丁酯; 过氧化苯甲酸叔丁酯 (Luperox® P); 过氧化苯甲酸叔丁酯; tert-Butyl perbenzoate; tert-Butyl peroxybenzoate; Luperox® P, tert-Butyl peroxybenzoate; tert-Butyl peroxybenzoate; tert-BUTYL PERBENZOATE; tert-butyl benzenecarboperoxoate

登记号

• CAS号: 614-45-9
• EC号: 210-382-2
• MDL号: MFCD00008802
• Beilstein号: 1342734
• PubChem SID: 24849787; 162096435; 24886809
• PubChem CID: 11966

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1817853
• LogD (pH = 7.4): 3.1817853
• Log P: 3.1817853
• 摩尔折射率: 53.2391 cm^3
• 极化性: 20.96212 Å^3
• 极化表面积: 35.53 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: 6-8°C
• 沸点: 75-76 °C/0.2 mmHg(lit.); 75-76°C/0.2mm
• 闪点: 199.4 °F; 93 °C; 93°C(199°F)
• 密度: 1.021 g/mL at 25 °C(lit.); 1.042
• 折射率: 1.4990; n20/D 1.499(lit.); n20/D 1.50
• 蒸汽压: 3.36 mmHg ( 50 °C)
• 蒸汽密度: 6.7 (vs air)
• 疏水性(logP): 2.559

安全信息

• RTECS编号: SD9450000
• 欧盟危险性物质标志: 爆炸性(Explosive) (E); 环境危害性(Nature polluting) (N); 氧化性(Oxidising) (O); X; 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3103; UN3103
• 德国WGK号: 2
• 联合国危险货物等级: 5.2
• 联合国危险货物包装类别(PG): II
• 危险公开号: 2-7-22-36/38; 2-7-38-43-50; 7-38; R:22-36/37/38
• 安全公开号: 3/7-14-26-36/37; 7-17-26-35-36/37/39-39-47-61; 7-17-36/37/39-47; S:25-26-36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS01; GHS02; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H200-H242-H302-H315-H319-H227; H241-H242-H315-H317-H400; H242-H315-H317-H400
• GHS警示性声明: P210-P305+P351+P338-P373-P401A-P410-P501A; P220-P273-P280-P410-P411 + P235-P420; P220-P273-P280-P410-P420
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3103 5.2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (RT); 95%; 98%
• 级别: technical
• 杂质: ~2% tert-butyl benzoate
• 线性分子式: C6H5COOOC(CH3)3

详细说明

MP Biomedicals - 05214815

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 159042

Application
聚合反应和交叉偶联反应催化剂。
包装
5, 100, 500 g in poly bottle
Legal Information
Arkema Inc. 产品
法律信息
Luperox 注册商标 Arkema Inc.

Sigma Aldrich - 77200

Other Notes
可能实行销售限制

参考文献

• For free-radical allylic benzoyloxylation of cyclohexene, promoted by CuBr, and references for preparation of benzoyloxy derivatives of other classes of compound including hydrocarbons, esters, ethers, sulfides, amides, etc., see: Org. Synth. Coll., 5, 70 (1973). The reaction with alkenes is also efficiently promoted by a complex of Cu(OTf)₂ with DBN or DBU: Tetrahedron Lett., 37, 8435 (1996). For a review of acyloxylation at carbon, see: Synthesis, 1 (1972).
• In the presence of CuBr, effects dehydrogenation of oxazolines and thioazolines to the aromatized systems: J. Org. Chem., 61, 8207 (1996).
• Promotes Pd-catalyzed oxidative coupling of electron-rich aromatics with electron-deficient alkenes: Tetrahedron, 40, 2699 (1984).
• Promotes the free-radical addition of bisulfite to vinyltrimethylsilane, in an improved preparation of 2-(TMS)ethanesulfonyl chloride: Org. Synth., 75, 161 (1997).