(methylsulfanyl)benzene

• ChemBase编号: 82195
• 分子式: C7H8S
• 平均质量: 124.20342
• 单一同位素质量: 124.03467126
• SMILES: S(c1ccccc1)C
• Canonical SMILES: CSc1ccccc1
• InChI: InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: HNKJADCVZUBCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (methylsulfanyl)benzene
• IUPAC传统名: thioanisole
• 别名: 茴香硫醚; 甲基苯基硫醚; 茴香硫醚; 甲基苯基硫醚; 苯甲硫醚; Thioanisole 99%; Thioanisole; Methyl phenyl sulfide; Methyl phenyl sulfide; THIOANISOLE; METHYL PHENYL SULFIDE

登记号

• CAS号: 100-68-5
• EC号: 202-878-2
• MDL号: MFCD00008559
• Beilstein号: 1904179
• PubChem SID: 24900081; 24901909; 24889102; 162069314
• PubChem CID: 7520
• FEMA编号: 3873
• Flavis Number: 12.162

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.6014628
• LogD (pH = 7.4): 2.6014628
• Log P: 2.6014628
• 摩尔折射率: 38.8169 cm^3
• 极化性: 15.254656 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -15 °C(lit.); -15°C; -15°C
• 沸点: 188 °C(lit.); 188°C; 188-189°C
• 闪点: 156.2 °F; 57°C(135°F); 69 °C
• 密度: 1.057 g/mL at 20 °C(lit.); 1.058
• 折射率: 1.5860; 1.5865; n20/D 1.587; n20/D 1.587(lit.)

安全信息

• 保存注意事项: Harmful/Stench
• RTECS编号: DA6200000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): III
• 危险公开号: 22-36/37/38; R:22
• 安全公开号: 26; 26-36/37; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H302-H315-H319-H335; H302-H315-H319-H335
• GHS警示性声明: P261-P280F; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥99%; ≥99.0% (GC); 99%
• 级别: NI; purum; ReagentPlus®
• 线性分子式: C6H5SCH3

详细说明

MP Biomedicals - 05216031

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 88470

Other Notes
高效促进剂，用于酸催化裂解 N-Z、O-苄基和 O-甲基保护基团1,2,3

Sigma Aldrich - T28002

包装
25, 100, 500 g in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

参考文献

• Monolithiation is thought to occur initially on the ring, but rearrangement then gives the more stable phenylthiomethyllithium: J. Org. Chem., 31, 4097 (1966); Tetrahedron Lett., 1961 (1977). Further metallation occurs at the ortho-position. See, e.g.: Tetrahedron, 46, 861 (1990). Demetallation and acylation is the basis of a route to 3-substituted benzo[b]thiophenes: Synthesis, 888 (1988):
  
• Cation scavenger in the acidic deprotection of peptides; see, e.g.: Int. J. Pept. Prot. Res., 36, 255 (1990). See Appendix 6. The combination of the soft nucleophile thioanisole and the hard acid triflic acid has been used for the cleavage of methyl ethers, e.g. O-methyltyrosine, resistant to other methods: J. Chem. Soc., Chem. Commun., 971 (1979). The same conditions have been used for the cleavage of Cbz, Boc, benzyl and 4-methoxybenzyl protecting groups in peptide synthesis: Chem. Pharm. Bull., 28, 1214 (1980); 29, 600 (1981); J. Chem. Soc., Chem. Commun., 101 (1980); see also: Angew. Chem. Int. Ed., 33, 1729 (1994).