5-苯基环己烷-1,3-二酮 | 493-72-1
中文名称:
5-苯基环己烷-1,3-二酮
英文名称:
5-Phenylcyclohexane-1,3-dione
CAS No.:
493-72-1
分子式:
C1 2 H1 2 O2
分子量:
188.2225
名称和标识符
MDL
MFCD00051846
InChIKey
UPPYKNLSSLIIAZ-UHFFFAOYSA-N
Inchi
1S/C12H12O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
SMILES
O=C1C([H])([H])C(C([H])([H])C([H])(C2C([H])=C([H])C([H])=C([H])C=2[H])C1([H])[H])=O
BRN
1103470
别名信息
- 中文别名 -
5-苯基环己烷-1,3-二酮
5-苯基-1,3-环己二酮
- 英文别名 -
5-Phenylcyclohexane-1,3-dione
5-phenyl-1,3-Cyclohexanedione
1,3-Cyclohexanedione, 5-phenyl-
5-phenyl-cyclohexane-1,3-dione
UPPYKNLSSLIIAZ-UHFFFAOYSA-N
Bionet2_001037
MLS000682813
5-phenylcyclohexan-1,3-dione
5phenylcyclohexane-1, 3-dione
1,3-Dioxo-5-phenylcyclohexane
1,3-Cyclohexanedione,5-phenyl-
HMS2600G08
5-phenyl-cyclohexane-1, 3-dione
HMS1366P03
BBL028034
STK392613
S
SMR000312170
5-Phenyl-1,3-cyclohexanedione
SR-01000597177-2
EN300-113162
12H-914
F0265-0877
SR-01000597177-1
MFCD00051846
A871813
CCG-48737
NS00016108
DTXSID50876772
493-72-1
SCHEMBL562614
SR-01000597177
CHEMBL1448118
CS-W004743
AKOS000265881
H10772
SY078762
5-Phenyl-1,3-cyclohexanedione, 96%
FT-0620748
物化性质
实验特性
LogP
2.09230
PSA
34.14000
折射率
1.6010 (estimate)
沸点
356.5°C at 760 mmHg
熔点
188 °C (lit.)
颜色与性状
未确定
溶解性
未确定
密度
1.0750 (rough estimate)
计算特性
精确分子量
188.08400
氢键供体数量
0
氢键受体数量
2
可旋转化学键数量
1
同位素质量
188.083729621g/mol
重原子数量
14
复杂度
223
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)
1.4
互变异构体数量
5
表面电荷
0
拓扑分子极性表面积
34.1
海关数据
海关编码
2914399090
海关数据
中国海关编码:
2914399090
概述:
2914399090. 其他不含其他含氧基的芳香酮. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 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, 丙酮报明包装
Summary:
2914399090. other aromatic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%
相关文献
1.
Targeting the colchicine site in tubulin through cyclohexanedione derivatives
María-Dolores Canela,Oskía Bueno,Sam Noppen,Gonzalo Sáez Calvo,Juan Estévez Gallego,J. F. Díaz,María-José Camarasa,Sandra Liekens,María-Jesús Pérez-Pérez,Eva-María Priego RSC Adv. 2016 6 19492
2.
New heteroleptic [Ni(ii) 1,1-dithiolate-phosphine] complexes: synthesis, characterization and electrocatalytic oxygen evolution studies
Anamika,Dharmendra Kumar Yadav,Krishna K. Manar,Chote Lal Yadav,Kamlesh Kumar,Vellaichamy Ganesan,Michael G. B. Drew,Nanhai Singh Dalton Trans. 2020 49 3592
3.
Combination of enzyme- and Lewis acid-catalyzed reactions: a new method for the synthesis of 6,7-dihydrobenzofuran-4(5H)-ones starting from 2,5-dimethylfuran and 1,3-cyclohexanediones
Chimène Asta,Dietmar Schmidt,Jürgen Conrad,Wolfgang Frey,Uwe Beifuss Org. Biomol. Chem. 2013 11 5692
4.
Profiling the reactivity of cyclic C-nucleophiles towards electrophilic sulfur in cysteine sulfenic acid
Vinayak Gupta,Kate S. Carroll Chem. Sci. 2016 7 400
5.
The synthesis, biological evaluation and structure–activity relationship of 2-phenylaminomethylene-cyclohexane-1,3-diones as specific anti-tuberculosis agents
Muzafar Ahmad Rather,Ali Mohd Lone,Bisma Teli,Zubair Shanib Bhat,Paramjeet Singh,Mubashir Maqbool,Bashir Ahmad Shairgojray,Mohd Jamal Dar,Shajrul Amin,Syed Khalid Yousuf,Bilal A. Bhat,Zahoor Ahmad Med. Chem. Commun. 2017 8 2133
6.
Environmentally benign, one-pot synthesis of pyrans by domino Knoevenagel/6π-electrocyclization in water and application to natural products
Ene Jin Jung,Byung Ho Park,Yong Rok Lee Green Chem. 2010 12 2003
7.
The structures of some products from the electrolysis of cyclohexane-1,3-dione and related compounds
R. G. Cooks,D. H. Williams,K. M. Johnston,J. D. Stride J. Chem. Soc. C 1968 2199
8.
651. Cyclohexane-1,3-diones. Part VI. Structural requirements for the displacement of the alkoxyl by the cyano-group in the enol ethers of cyclic β-diketones
B. E. Betts,W. Davey J. Chem. Soc. 1961 3333
9.
Rh(iii)-Catalyzed synthesis of pyrazolo[1,2-a]cinnolines from pyrazolidinones and diazo compounds
Panpan Li,Xiaoying Xu,Jiayi Chen,Hequan Yao,Aijun Lin Org. Chem. Front. 2018 5 1777
10.
O(?)?C interactions and bond formation in 1-naphtholate anions with peri-located electrophilic carbon centres
Jonathan C. Bristow,Matthew A. Addicoat,John D. Wallis CrystEngComm 2019 21 1009
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