三氟甲氧基苯 | 456-55-3
中文名称:
三氟甲氧基苯
英文名称:
(Trifluoromethoxy)benzene
CAS No.:
456-55-3
分子式:
C7 H5 OF3
分子量:
162.1092
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:三氟甲氧基苯结构式
名称和标识符
MDL
MFCD00040832
InChIKey
GQHWSLKNULCZGI-UHFFFAOYSA-N
Inchi
1S/C7H5F3O/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
SMILES
C1=CC=C(C=C1)OC(F)(F)F
BRN
2043132
别名信息
- 中文别名 -
三氟甲氧基苯
(三氟甲氧基)苯
(Trifluoromethoxy)benzene (三氟甲氧基)苯
3-氟-4,6-二硝基氟苯
α,α,α-三氟茴香醚
- 英文别名 -
(Trifluoromethoxy)benzene
phenyl trifluoromethyl ether
Trifluoeomethoxybenzene
trifluoroanisole
trifluoromethoxybenzene
Tritluluoromethoxybenzen
α,α,α-Trifluoroanisole
alpha,alpha,alpha-Trifluoroanisole
NS00043599
Trifluoromethoxybenzene
F0001-1239
Q18631950
(trifluoromethoxy)-benzene
a,a,a-Trifluoroanisole
trifluoromethoxy-benzene
AC-13596
T1617
DTXSID4060028
AM20040512
CS-W010868
Phenyl trifluoromethyl ether
MFCD00040832
SCHEMBL168125
CHEMBL4646410
(Trifluoromethoxy)benzene, 99%
EINECS 207-269-5
FT-0605356
A826869
AKOS000121056
Benzene, (trifluoromethoxy)-
ZN7LB36Z85
GQHWSLKNULCZGI-UHFFFAOYSA-
trifluoromethyl phenyl ether
InChI=1/C7H5F3O/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
456-55-3
W-106118
PS-11743
EN300-21764
FT-0615712
1-(trifluoromethoxy)benzene
D92493
物化性质
实验特性
LogP
2.58520
PSA
9.23000
折射率
n20/D 1.406(lit.)
沸点
104°C
熔点
-49.9°C
蒸气压
41.3 mmHg ( 25 °C)
闪点
华氏:53.6 °F 摄氏:12 °C
颜色与性状
透明液体
溶解性
难溶于水
密度
1.226 g/mL at 25 °C(lit.)
计算特性
精确分子量
162.02900
氢键供体数量
0
氢键受体数量
1
可旋转化学键数量
2
同位素质量
162.029
重原子数量
11
复杂度
115
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)
无
互变异构体数量
无
表面电荷
0
拓扑分子极性表面积
9.2A^2
海关数据
海关编码
2909309090
海关数据
中国海关编码:
2909309090
概述:
2909309090 其他芳香醚及其卤化衍生物、磺化、硝化衍生物(包括亚硝化衍生物)。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:5.5%。普通关税:30.0%
申报要素:
品名, 成分含量, 用途
Summary:
2909309090 other aromatic ethers and their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%
相关文献
1.
Kinetics study of heterogeneous continuous-flow nitration of trifluoromethoxybenzene
Zhenghui Wen,Mei Yang,Shuainan Zhao,Feng Zhou,Guangwen Chen React. Chem. Eng. 2018 3 379
2.
An infrared spectroscopic study of trifluoromethoxybenzene?methanol complexes formed in superfluid helium nanodroplets
Tarun Kumar Roy,Devendra Mani,Gerhard Schwaab,Martina Havenith Phys. Chem. Chem. Phys. 2021 23 25180
3.
The discovery of a potent Nav1.3 inhibitor with good oral pharmacokinetics
D. C. Pryde,N. A. Swain,P. A. Stupple,C. W. West,B. Marron,C. J. Markworth,D. Printzenhoff,Z. Lin,P. J. Cox,R. Suzuki,S. McMurray,G. J. Waldron,C. E. Payne,J. S. Warmus,M. L. Chapman Med. Chem. Commun. 2017 8 1255
4.
The conformation of α,α,α,-trifluoroanisoles investigated via the n.m.r. spectra of liquid crystalline solutions
Mark Barnes,James W. Emsley,Timothy J. Horne,Gavin M. Warnes,Giorgio Celebre,Marcello Longeri J. Chem. Soc. Perkin Trans. 2 1989 1807
5.
The stability and reactivity of tri-, di-, and monofluoromethyl/methoxy/methylthio groups on arenes under acidic and basic conditions
Lingfei Wang,Jun Wei,Ranran Wu,Gang Cheng,Xinjin Li,Jinbo Hu,Yongzhou Hu,Rong Sheng Org. Chem. Front. 2017 4 214
6.
The stability and reactivity of tri-, di-, and monofluoromethyl/methoxy/methylthio groups on arenes under acidic and basic conditions
Lingfei Wang,Jun Wei,Ranran Wu,Gang Cheng,Xinjin Li,Jinbo Hu,Yongzhou Hu,Rong Sheng Org. Chem. Front. 2017 4 214
7.
A concise and sequential synthesis of the nitroimidazooxazole based drug, Delamanid and related compounds
Sumit Sharma,Radhika Anand,Pankaj Singh Cham,Sushil Raina,Ram. A. Vishwakarma,Parvinder Pal Singh RSC Adv. 2020 10 17085
8.
Aryl sulfonyl fluoride synthesis via palladium-catalyzed fluorosulfonylation of aryl thianthrenium salts
Lingling Shan,Zhanhu Ma,Caiyun Ou,Yinxia Cai,Yuyang Ma,Yong Guo,Xiaoyu Ma,Chao Liu Org. Biomol. Chem. 2023 21 3789
9.
Regioselective oxidative C–H heptafluoroisopropylation of heteroarenes with heptafluoroisopropyl silver
Chao-Lai Tong,Xiu-Hua Xu,Feng-Ling Qing Org. Chem. Front. 2022 9 4435
10.
Synthesis of aryl triflones by insertion of arynes into C–SO2CF3 bonds
Xian Zhao,Yangen Huang,Feng-Ling Qing,Xiu-Hua Xu RSC Adv. 2017 7 47
参考资料
Reaxys RN
2043132
Beilstein
6(4)629
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