3-叔丁基苯酚 | 585-34-2
中文名称:
3-叔丁基苯酚
英文名称:
3-Tert-Butylphenol
CAS No.:
585-34-2
分子式:
C1 0 H1 4 O
分子量:
150.2176
名称和标识符
MDL
MFCD00002300
InChIKey
CYEKUDPFXBLGHH-UHFFFAOYSA-N
Inchi
1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
SMILES
O([H])C1=C([H])C([H])=C([H])C(=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
别名信息
- 中文别名 -
3-叔丁基苯酚
3-(1,1-二甲基乙基)苯酚
3-羟基-1-叔丁基苯
间第三丁基苯酚
间叔丁基苯酚
叔丁基苯酚
3-tert.-Butylphenol,certified 标准品
3-tert-Butylphenol 3-叔丁基苯酚
- 英文别名 -
3-tert-Butylphenol
M-T-BUTYLPHENOL
M-TERT-BUTYLPHENOL
PHENOL, 3-(1,1-DIMETHYLETHYL)-
3-(1,1-dimethylethyl)-pheno
3-(1,1-dimethylethyl)-Phenol
3-t-Butylphenol
Phenol, 3-tert-butyl-
Phenol, m-tert-butyl-
3-TERT-BUTYL-PHENYLAMINE
ATHX380
3-tert-Butylphenolneat
3-tert-butyl-phenol
3-tetr-butylphenol
meta-tert-butylphenol
Phenol,m-tert-butyl
3-(tert-butyl)phenol
CYEKUDPFXBLGHH-UHFFFAOYSA-N
2382U55WN2
ST50824235
3-tertbutylphenol
3-tert.butylphenol
m-tert.-butylphenol
3-tert.-butylphenol
3-tert-Butylphenol
3-tert-Butyl phenol
C14188
3-te
物化性质
实验特性
LogP
2.68970
PSA
20.23000
折射率
1.5108 (estimate)
沸点
132°C/20mmHg(lit.)
熔点
41.0 to 45.0 deg-C
闪点
华氏:228.2 °F 摄氏:109 °C
颜色与性状
针状结晶。
溶解性
溶于乙醇和乙醚。
酸度系数(pKa)
10.12(at 25℃)
密度
0.9688 (estimate)
计算特性
精确分子量
150.10400
氢键供体数量
1
氢键受体数量
1
可旋转化学键数量
1
同位素质量
150.104
重原子数量
11
复杂度
123
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)
3.3
互变异构体数量
3
表面电荷
0
拓扑分子极性表面积
20.2
相关文献
1.
Synergistic Br?nsted/Lewis acid catalyzed aromatic alkylation with unactivated tertiary alcohols or di-tert-butylperoxide to synthesize quaternary carbon centers
Aaron Pan,Maja Chojnacka,Robert Crowley,Lucas G?ttemann,Brandon E. Haines,Kevin G. M. Kou Chem. Sci. 2022 13 3539
2.
Thermodynamics of hydration of 3-substituted and 3,5-disubstituted phenols
Gerald H. Parsons,Colin H. Rochester J. Chem. Soc. Perkin Trans. 2 1974 1313
3.
CO2-modified solvents for chromatographic separation
X. Yuan,E. G. Kim,C. A. Sanders,B. E. Richter,M. F. Cunningham,P. G. Jessop,R. D. Oleschuk Green Chem. 2017 19 1757
4.
Oxidation of alkoxyphenols. Part XIX. Base-induced coupling of halogenophenols
D. F. Bowman,F. R. Hewgill J. Chem. Soc. C 1971 1777
5.
Thermochemical lignin depolymerization and conversion to aromatics in subcritical methanol: effects of catalytic conditions
Sunit Kumar Singh,Kunal Nandeshwar,Jayant D. Ekhe New J. Chem. 2016 40 3677
6.
Oxidation of alkoxyphenols. Part XV. Autoxidation of 2- and 3-mono- and 2,5-di-t-butyl-4-methoxyphenol and related compounds
F. R. Hewgill,S. L. Lee J. Chem. Soc. C 1968 1549
7.
Exploiting H-transfer reactions with RANEY? Ni for upgrade of phenolic and aromatic biorefinery feeds under unusual, low-severity conditions
Xingyu Wang,Roberto Rinaldi Energy Environ. Sci. 2012 5 8244
8.
Divergent reaction pathways for phenol arylation by arynes: synthesis of helicenes and 2-arylphenols
Thanh Truong,Olafs Daugulis Chem. Sci. 2013 4 531
9.
Formal aromaticity transfer for palladium-catalyzed coupling between phenols and pyrrolidines/indolines
Zihang Qiu,Jiang-Sheng Li,Chao-Jun Li Chem. Sci. 2017 8 6954
10.
Oxidation of alkoxyphenols. Part 27. The mechanism of formation of dibenzo[d,f][1,3]dioxepins
Frank R. Hewgill,Frank Legge J. Chem. Soc. Perkin Trans. 1 1982 2863
参考资料
Reaxys RN
1906565
Beilstein
6(3)1862
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