46012-02-6

快速询单

结构式：

46012-02-6MOL文件

CAS号：

46012-02-6

分子式：

C₆Cl₅O

分子量：

265.328597068787

46012-02-6(46012-02-6)名称与标识符

标识符

InChIKey：

IZUPBVBPLAPZRR-UHFFFAOYSA-M

Inchi：

1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1

SMILES：

ClC1C(=C(C(=C(C=1Cl)Cl)[O-])Cl)Cl

46012-02-6(46012-02-6)物化性质

计算特性

精确分子量 : 264.836228g/mol
氢键供体数量 : 0
氢键受体数量 : 1
可旋转化学键数量 : 0
同位素质量 : 262.839178g/mol
重原子数量 : 12
复杂度 : 150
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） : 5.4
拓扑分子极性表面积 : 23.1Å²

46012-02-6(46012-02-6)相关文献

1. 35Cl nuclear quadrupole resonance studies of pentachlorophenol–amine hydrogen-bonded complexes
Eugeniusz Grech,Jerzy Kalenik,Lucjan Sobczyk J. Chem. Soc. Faraday Trans. 1 1979 75 1587
2. 3D-QSAR predictions for bovine serum albumin–water partition coefficients of organic anions using quantum mechanically based descriptors
Lukas Linden,Kai-Uwe Goss,Satoshi Endo Environ. Sci.: Processes Impacts 2017 19 261
3. The reaction of the OH radical with pentafluoro-, pentachloro-, pentabromo- and 2,4,6-triiodophenol in water: electron transfer vs. addition to the ring
Xingwang Fang,Heinz-Peter Schuchmann,Clemens von Sonntag vs. addition to the ring. Xingwang Fang Heinz-Peter Schuchmann Clemens von Sonntag J. Chem. Soc. Perkin Trans. 2 2000 1391
4. Ozonolysis of phenols in aqueous solution
Eino Mvula,Clemens von Sonntag Org. Biomol. Chem. 2003 1 1749
5. Infrared spectra and protonation of 1,8-bis(dimethylamino)naphthalene in acetonitrile
Bogumi? Brzezinski,Eugeniusz Grech,Zbigniew Malarski,Lucjan Sobczyk J. Chem. Soc. Faraday Trans. 1990 86 1777
6. QSARs for phenols and phenolates: oxidation potential as a predictor of reaction rate constants with photochemically produced oxidants
William A. Arnold,Yan Oueis,Meghan O'Connor,Johanna E. Rinaman,Miranda G. Taggart,Rachel E. McCarthy,Kimberley A. Foster,Douglas E. Latch Environ. Sci.: Processes Impacts 2017 19 324
7. Small molecule analogues for the specific metal-binding site of lactoferrin. Part 2. Phenolato-complexes of copper(II) and the nature of the charge-transfer transition in the visible region
Eric W. Ainscough,Alistair G. Bingham,Andrew M. Brodie,June M. Husbands,Jeffrey E. Plowman J. Chem. Soc. Dalton Trans. 1981 1701
8. Hydrogen bonding and proton transfer in hydrido-bis-phenolate complexes in acetone
Zenon Pawlak,Bogus?aw Nowak,Malcolm F. Fox J. Chem. Soc. Faraday Trans. 1 1982 78 2157
9. Hydrogen bonding and proton transfer in hydrido-bis-phenolate complexes in acetone
Zenon Pawlak,Bogus?aw Nowak,Malcolm F. Fox J. Chem. Soc. Faraday Trans. 1 1982 78 2157
10. Polyhalogenoaromatic compounds. Part 41. Photochemical dehalogenation and arylation reactions of polyhalogenoaromatic and polyhalogenoheteroaromatic compounds
Jack Bratt,Brian Iddon,Arthur G. Mack,Hans Suschitzky,Jack A. Taylor,Basil J. Wakefield J. Chem. Soc. Perkin Trans. 1 1980 648