(2-phenylethenyl)benzene

• ChemBase编号: 104637
• 分子式: C14H12
• 平均质量: 180.24508
• 单一同位素质量: 180.09390038
• SMILES: c1ccc(cc1)/C=C/c1ccccc1
• Canonical SMILES: c1ccc(cc1)/C=C/c1ccccc1
• InChI: InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H
• InChIKey: PJANXHGTPQOBST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-phenylethenyl)benzene; [(E)-2-phenylethenyl]benzene
• IUPAC传统名: stilbene; trans-stilbene
• 别名: 反-1,2-二苯乙烯; 反-1,2-二苯乙烯; 反式-1,2-二苯乙烯; (2-phenylethenyl)benzene; trans-Stilbene; trans-1,2-Diphenylethylene; trans-STILBENE; Isostilbene; cis-STILBENE; trans-1,2-Diphenylethylene; (E)-Stilbene; trans-Stilbene; (E)-Stilbene

登记号

• CAS号: 645-49-8; 103-30-0
• EC号: 211-445-7; 203-098-5
• MDL号: MFCD00064300; MFCD00004788
• Beilstein号: 1616740
• 默克索引号: 148817
• PubChem SID: 24848441; 24888472; 162091759
• PubChem CID: 638088
• CHEBI ID: 36007
• CHEMBL: 113028
• Chemspider ID: 553649
• 维基百科标题: (E)-Stilbene

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.313087
• LogD (pH = 7.4): 4.313087
• Log P: 4.313087
• 摩尔折射率: 61.5128 cm^3
• 极化性: 23.676533 Å^3
• 极化表面积: 0.0 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

• 溶解度: Practically insoluble in water
• 外观: Solid
• 熔点: 122-125 °C; 122-125°C; 123-125 °C; 123-125 °C(lit.)
• 沸点: 305-307 °C; 305-307 °C/744 mmHg(lit.); 305-307°C
• 闪点: >112 °C
• 密度: 0.97 g/mL at 25 °C(lit.); 0.9707 g/cm^3; 1.14
• 疏水性(logP): 4.434

安全信息

• 保存条件: 0°C, Protect from light; 2-8°C
• RTECS编号: WJ4926500
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X
• 联合国危险货物编号: 3077; UN3077
• 德国WGK号: 2
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 22-36-51/53
• 安全公开号: 26-36/37-61; 26-36-61
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• NFPA704:
  

  1

  1

  0
• GHS危险声明: H302-H319-H411; H302-H319-H411-H401
• GHS警示性声明: P273-P305 + P351 + P338; P280F-P273-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... ESR1(2099)rat ... Esr1(24890)

产品相关信息

• 纯度: ~95%; ≥95.0% (UV); 95%; 96%; 98%
• 级别: purum
• 适用性: suitable for scintillation
• 线性分子式: C6H5CH=CHC6H5

详细说明

MP Biomedicals - 02156672

Purity: 95%

MP Biomedicals - 02156671

(Isostilbene) Purity: 98%

MP Biomedicals - 05218588

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05206772

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05212063

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 139939

包装
25, 100 g in poly bottle
Application
常用于过渡金属催化的不对称环氧化反应1,2 和双羟基化反应。3

参考文献

• Asymmetric dihydroxylation with N-methylmorpholine N-oxide, in the presence of osmium tetroxide and dihyroquinidine 4-chlorobenzoate, has been described: Org. Synth.Coll., 9, 383 (1998).
• Reaction with NBS in aqueous DMSO gives the bromohydrin: Org. Synth. Coll., 6, 184 (1988). Oxidation to benzil can be effected with iodine in DMSO: Synthesis, 131 (1991).