Cas no 5471-42-1 ( )
structure
Product Name:
CAS No:5471-42-1
MF:C16H16ClNO4
MW:321.755543708801
CID:942665
PubChem ID:54598486
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
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- 1,2-bis(1,3-benzodioxol-5-yl)ethanamine,hydrochloride
- NSC-26652
- NSC26652
- 5471-42-1
-
-
- Inchi： 1S/C16H15NO4.ClH/c17-12(11-2-4-14-16(7-11)21-9-19-14)5-10-1-3-13-15(6-10)20-8-18-13;/h1-4,6-7,12H,5,8-9,17H2;1H
- InChI Key： ADFMWBISLNQJED-UHFFFAOYSA-N
- SMILES： Cl.O1COC2=CC=C(C=C12)C(CC1=CC=C2C(=C1)OCO2)N
Computed Properties
- Exact Mass: 285.10015
- Monoisotopic Mass: 321.077
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 22
- Rotatable Bond Count: 3
- Complexity: 366
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 62.9A^2
Experimental Properties
- Density: 1.36
- Boiling Point: 422°C at 760 mmHg
- Flash Point: 225.2°C
- Refractive Index: 1.646
- PSA: 62.94
- LogP: 3.88880
Related Literature
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
-
Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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