Cas no 5469-06-7 ( )
structure
Product Name:
CAS No:5469-06-7
MF:C15H12O4
MW:256.253384590149
CID:942566
PubChem ID:225877
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 5-benzoyloxymethyl-benzo[1,3]dioxole; NSC15718; CTK5A2294; Piperonylbenzoat; AG-J-60476; AC1L5ECV; AR-1B6497; AC1Q65Z3; KST-1A9644; Benzoesaeure-piperonylester;
- DTXSID80280161
- NSC15718
- 1,3-benzodioxol-5-ylmethyl benzoate
- NSC-15718
- 5469-06-7
- AKOS017016396
-
-
- Inchi： 1S/C15H12O4/c16-15(12-4-2-1-3-5-12)17-9-11-6-7-13-14(8-11)19-10-18-13/h1-8H,9-10H2
- InChI Key： KMQBYAFOOFDSCK-UHFFFAOYSA-N
- SMILES： O=C(C1C=CC=CC=1)OCC1C=C2C(OCO2)=CC=1
Computed Properties
- Exact Mass: 256.07356
- Monoisotopic Mass: 256.074
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 19
- Rotatable Bond Count: 4
- Complexity: 311
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.3
- Topological Polar Surface Area: 44.8?2
Experimental Properties
- Density: 1.286
- Boiling Point: 387.7°C at 760 mmHg
- Flash Point: 172.7°C
- Refractive Index: 1.605
- PSA: 44.76
Related Literature
-
Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
-
Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
-
Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
-
Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
-
Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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