(prop-2-en-1-ylsulfanyl)benzene

• ChemBase编号: 158182
• 分子式: C9H10S
• 平均质量: 150.2407
• 单一同位素质量: 150.05032132
• SMILES: C=CCSc1ccccc1
• Canonical SMILES: C=CCSc1ccccc1
• InChI: InChI=1S/C9H10S/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2
• InChIKey: QGNRLAFFKKBSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (prop-2-en-1-ylsulfanyl)benzene
• IUPAC传统名: allyl phenyl sulfide
• 别名: 烯丙基苯基硫醚; 烯丙氧基苯硫酚; Allyl phenyl sulfide

登记号

• CAS号: 5296-64-0
• EC号: 226-142-5
• MDL号: MFCD00014957
• Beilstein号: 1856940
• PubChem SID: 162252318; 24845908
• PubChem CID: 79180

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.2289348
• LogD (pH = 7.4): 3.2289348
• Log P: 3.2289348
• 摩尔折射率: 48.0288 cm^3
• 极化性: 18.720472 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 223-225 °C(lit.); 223-225°C
• 闪点: >98°C(208°F); 208.4 °F; 98 °C
• 密度: 1.024; 1.024 g/mL at 20 °C(lit.)
• 折射率: 1.5740; n20/D 1.572

安全信息

• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2810
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 20/21; 20/21/22
• 安全公开号: 23-36/37; 23-36/37/39
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332; H312-H332
• GHS警示性声明: P261-P280H; P280
• 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 2810 6.1/PG 2

产品相关信息

• 纯度: ≥96.5% (GC); 97%
• 线性分子式: CH2=CHCH2SC6H5

参考文献

• Grignard reagents can be allylated with allylic sulfides in the presence of a Ni or Pd catalyst: Tetrahedron Lett., 3425 (1979).
• The lithiated derivative can react with electrophiles at either the ɑ- or - postion. It was found that conversion of the organolithium to an organotitanium reagent, by reaction with Ti(O-iPr)₄, followed by reaction with e.g. cyclohexanecarboxaldehyde resulted in regioselective reaction at theɑ-position to give the corresponding hydroxy sulfide: Bull. Chem. Soc. Jpn., 57, 2781 (1984). For review of allylic and benzylic carbanions substituted by heteroatoms, see: Org. React., 27, 1 (1982).