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3-(三氟甲基)苯硫酚 | 937-00-8

3-(三氟甲基)苯硫酚
3-(trifluoromethyl)thiophenol
937-00-8
C7H5F3S
178.174811124802
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:3-(三氟甲基)苯硫酚结构式
136751
名称和标识符
MDL MFCD00041142
InChIKey SCURCOWZQJIUGR-UHFFFAOYSA-N
Inchi 1S/C7H5F3S/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H
SMILES FC(C1C=C(S)C=CC=1)(F)F
BRN 1943114
别名信息
- 中文别名 -
  • 3-(三氟甲基)苯硫酚
  • 3-三氟甲基苯硫酚
  • 3-(Trifluoromethyl)benzenethiol 3-(三氟甲基)苯硫酚
  • 3-巯基三氟甲苯
  • 3-三氟甲基噻吩
- 英文别名 -
  • 3-(trifluoromethyl)thiophenol
  • 3-(Trifluoromethyl)benzenethiol
  • 3-Hydroxy-alpha,alpha,alpha-trifluoro(thioanisole)
  • 3-Mercaptobenzotrifluoride
  • m-Toluenethiol,a,a,a-trifluoro- (6CI,7CI,8CI)
  • NSC 88281
  • m-(Trifluoromethyl)thiophenol
  • m-Trifluoromethylbenzenethiol
  • 3-(Trifluoromethyl)benzenethiol (ACI)
  • m-Toluenethiol, α,α,α-trifluoro- (6CI, 7CI, 8CI)
  • 3-(Trifluoromethyl)thiophenol
物化性质
实验特性
LogP 2.99410
PSA 38.80000
折射率 1.49
沸点 163°C(lit.)
闪点 71-72°C/20mm
颜色与性状 未确定
溶解性 未确定
敏感性 Stench
密度 1.314
计算特性
精确分子量 178.00600
氢键供体数量 0
氢键受体数量 0
可旋转化学键数量 1
同位素质量 178.006405
重原子数量 11
复杂度 132
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP)
互变异构体数量 3
表面电荷 0
拓扑分子极性表面积 1
海关数据
海关编码 2930909090
海关数据

中国海关编码:

2930909090

概述:

2930909090. 其他有机硫化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%

申报要素:

品名, 成分含量, 用途

Summary:

2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

合成路线

合成路线:1 步

反应条件:
参考文献:
Solvent-free synthesis of thiophenol using uncatalyzed transfer hydrogenation
Zhou, Shaodong; Qian, Chao; Chen, Xinzhi, Synthetic Communications, 2012, 42(16), 2432-2439

合成路线:1 步

反应条件:
参考文献:
Non-aqueous reduction of aromatic sulfonyl chlorides to thiols using a dichlorodimethylsilane-zinc-dimethylacetamide system
Uchiro, Hiromi; Kobayashi, Susumu, Tetrahedron Letters, 1999, 40(16), 3179-3182

合成路线:1 步

反应条件:
参考文献:
A general and efficient approach to aryl thiols: CuI-catalyzed coupling of aryl iodides with sulfur and subsequent reduction
Jiang, Yongwen; Qin, Yuxia; Xie, Siwei; Zhang, Xiaojing; Dong, Jinhua; et al, Organic Letters, 2009, 11(22), 5250-5253

合成路线:1 步

反应条件:
参考文献:
An efficient synthetic route to aryl thiocyanates from arenesulfinates
Still, Ian W. J.; Watson, Iain D. G., Synthetic Communications, 2001, 31(9), 1355-1359

合成路线:1 步

参考文献:
Modified amino acids containing arylthiophenols or arylselenophenols, recombinant proteins, and biosynthesis methods and applications
, China, , ,

合成路线:1 步

反应条件:
参考文献:
Process for preparation of thiophenol derivatives
, China, , ,

合成路线:1 步

参考文献:
Vinyl selenides and selenoxides: preparation, conversion to lithium reagents, Diels-Alder reactivity, and some comparisons with sulfur analogs
Reich, Hans J.; Willis, Willam W. Jr.; Clark, Peter D., Journal of Organic Chemistry, 1981, 46(13), 2775-84

合成路线:1 步

参考文献:
Product class 13: arenethiols and arenethiolates
Rakitin, O. A., Science of Synthesis, 2007, 31, 949-974

合成路线:1 步

反应条件:
参考文献:
Donor-atom effects on relative E2 rate constants for reactions of anions with cyclohexyl bromide
Bordwell, Frederick G.; Mrozack, Susan Romberg, Journal of Organic Chemistry, 1982, 47(24), 4813-15

合成路线:1 步

反应条件:
参考文献:
Tin
Steel, Peter J., e-EROS Encyclopedia of Reagents for Organic Synthesis, 2006, 1, 1-7

合成路线:1 步

反应条件:
参考文献:
Biosynthesis of penicillins. VII. Oxy- and mercaptoacetic acids
Soper, Quentin F.; Whitehead, Calvert W.; Behrens, Otto K.; Corse, Joseph J.; Jones, Reuben G., Journal of the American Chemical Society, 1948, 70, 2849-55

合成路线:1 步

反应条件:
参考文献:
Tin
Steel, Peter J.; Poisson, Jean-Francois, e-EROS Encyclopedia of Reagents for Organic Synthesis, 2001, ,

合成路线:1 步

参考文献:
Preparation of 3-(pyrazinylthio)carbapenems as antibacterials
, Federal Republic of Germany, , ,

合成路线:1 步

参考文献:
Hydrolysis kinetics and mechanism of diarylthiocarbamates in 20% aqueous dioxane medium
Mindl, J.; Balcarek, L.; Silar, L.; Vecera, M., Collection of Czechoslovak Chemical Communications, 1980, 45(11), 3130-9

合成路线:1 步

反应条件:
参考文献:
Preparation method of 3-trifluoromethylthiophenol and 3-methylthiotrifluorotoluene
, China, , ,

合成路线:1 步

反应条件:
参考文献:
preparation of arylthiols via reduction of arylsulfonic acid
, China, , ,

合成路线:1 步

反应条件:
参考文献:
Catalytic transfer hydrogenation of aryl sulfo compounds
Chen, Xinzhi; Zhou, Shaodong; Qian, Chao, Journal of Sulfur Chemistry, 2012, 33(2), 179-185

合成路线:1 步

反应条件:
参考文献:
Nonbasic character of some aminotrifluoromethyldiphenyl sulfones. Synthesis of 3-amino-5-trifluoromethyldiphenyl sulfone
Stacy, Gardner W.; Bresson, C. Richard, Journal of Organic Chemistry, 1959, 24, 1892-6

合成路线:1 步

反应条件:
参考文献:
Large-Scale Synthesis, Crystal Structure, and Optical Properties of the Ag146Br2(SR)80 Nanocluster
Song, Yongbo; Lambright, Kelly; Zhou, Meng ; Kirschbaum, Kristin; Xiang, Ji; et al, ACS Nano, 2018, 12(9), 9318-9325

合成路线:1 步

反应条件:
参考文献:
Preparation of thiophenols from substituted benzenesulfonyl chlorides
, China, , ,
专业数据库参考
PubChemId 136751
参考资料
Reaxys RN 1943114
Beilstein T162366
化合物详情(旧版)

SMILES

SC1C=C(C=CC=1)C(F)(F)F

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