4886-77-5

• 常用中文名：1-甲基-3-(甲硫基)苯
• 常用英文名：3-METHYLTHIOANISOLE
• CAS号：4886-77-5
• 分子式：C₈H₁₀S
• 分子量：138.23000
• 发布时间：2018-09-13 17:36:26
• 更新时间：2024-01-03 11:43:37

名称

• 中文名: 1-甲基-3-(甲硫基)苯
• 英文名: 1-methyl-3-methylsulfanylbenzene
• 英文别名: 3-Methylthioanisole; 3-Methyl methylthiophenol; Methyl-m-tolyl-sulfid; m-Methylthioanisole; m-CH3C6H4SCH3; m-tolylmethylsulfide; SULFIDE,METHYL m-TOLYL; 3-Methylthiotoluene; Methyl m-tolyl sulfide

物化性质

• 密度: 1.01 g/cm3
• 沸点: 199.6ºC at 760 mmHg
• 分子式: C₈H₁₀S
• 分子量: 138.23000
• 闪点: 73.6ºC
• 精确质量: 138.05000
• PSA: 25.30000
• LogP: 2.71690
• 折射率: 1.558
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:0

  3.氢键受体数量:1

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积:25.3

  7.重原子数量:9

  8.表面电荷:0

  9.复杂度:80.6

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : WQ5550000 CHEMICAL NAME : Sulfide, methyl m-tolyl CAS REGISTRY NUMBER : 4886-77-5 BEILSTEIN REFERENCE NO. : 2040355 LAST UPDATED : 199612 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C8-H10-S MOLECULAR WEIGHT : 138.24 WISWESSER LINE NOTATION : 1SR C1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intracerebral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 13 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : PCBPBS Pesticide Biochemistry and Physiology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1971- Volume(issue)/page/year: 8,302,1978

合成路线

624-92-0 28987-79-3 ~68% 4886-77-5

文献：ELI LILLY AND COMPANY Patent: WO2004/9086 A1, 2004 ; Location in patent: Page/Page column 45 ; WO 2004/009086 A1

33733-73-2 74-88-4 ~77% 4886-77-5

文献：Cabiddu, Maria G.; Cabiddu, Salvatore; Cadoni, Enzo; De Montis, Stefania; Fattuoni, Claudia; Melis, Stefana Tetrahedron, 2004 , vol. 60, # 17 p. 3915 - 3920

625-95-6 67-68-5 ~95% 4886-77-5

文献：Luo, Fang; Pan, Changduo; Li, Liping; Chen, Fan; Cheng, Jiang Chemical Communications, 2011 , vol. 47, # 18 p. 5304 - 5306

108-40-7 77-78-1 ~% 4886-77-5

文献：Chazin, Walter J.; Colebrook, Lawrence D. Magnetic Resonance in Chemistry, 1985 , vol. 23, # 7 p. 597 - 604

108-40-7 ~% 4886-77-5

文献：Tanimoto, Shigeo; Oida, Tatsuo; Ikehira, Hideyuki; Okano, Masaya Bulletin of the Chemical Society of Japan, 1982 , vol. 55, # 6 p. 1977 - 1978

108-40-7 74-88-4 ~% 4886-77-5

文献：Hendriks, Christine M. M.; Lamers, Philip; Engel, Julien; Bolm, Carsten Advanced Synthesis and Catalysis, 2013 , vol. 355, # 17 p. 3363 - 3368

3996-30-3 ~% 4886-77-5

文献：Gnanaraj; Rajagopal; Srinivasan Tetrahedron, 1994 , vol. 50, # 31 p. 9447 - 9456

108-40-7 6257-10-9 ~% 4886-77-5

文献：Vowinkel,E. Synthesis, 1974 , p. 430 - 432

上下游产品

上游产品  10
624-92-0 28987-79-3 33733-73-2 74-88-4
625-95-6 67-68-5 108-40-7 77-78-1
3996-30-3 6257-10-9
下游产品  9
99-75-2 118-90-1 99-94-5 89-71-4
5345-27-7 108-40-7 99769-28-5 10355-06-3
3996-30-3