Cas no 5844-77-9 (2-Butanaminium,3-hydroxy-N,N,N-trimethyl-1-oxo-, iodide (1:1))
5844-77-9 structure
Product Name:2-Butanaminium,3-hydroxy-N,N,N-trimethyl-1-oxo-, iodide (1:1)
CAS No:5844-77-9
MF:C14H7Br3O3
MW:462.915581941605
CID:378852
PubChem ID:5217341
Update Time:2025-04-19
2-Butanaminium,3-hydroxy-N,N,N-trimethyl-1-oxo-, iodide (1:1) Chemical and Physical Properties
Names and Identifiers
-
- 2-Butanaminium,3-hydroxy-N,N,N-trimethyl-1-oxo-, iodide (1:1)
- benzoic acid, 3-bromo-, 2,4-dibromo-6-formylphenyl ester
- (2,4-dibromo-6-formylphenyl) 3-bromobenzoate
- 5844-77-9
- AKOS000290813
- 2,4-dibromo-6-formylphenyl 3-bromobenzoate
- DTXSID10410737
- STK076306
-
- Inchi： 1S/C14H7Br3O3/c15-10-3-1-2-8(4-10)14(19)20-13-9(7-18)5-11(16)6-12(13)17/h1-7H
- InChI Key： ZRFCPLXNCAKHIG-UHFFFAOYSA-N
- SMILES： BrC1=CC(=CC(C=O)=C1OC(C1C=CC=C(C=1)Br)=O)Br
Computed Properties
- Exact Mass: 459.79441
- Monoisotopic Mass: 459.795
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 20
- Rotatable Bond Count: 4
- Complexity: 364
- 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
- Topological Polar Surface Area: 43.4A^2
- XLogP3: 4.9
Experimental Properties
- Density: 1.986
- Boiling Point: 561°C at 760 mmHg
- Flash Point: 293.1°C
- Refractive Index: 1.676
- PSA: 43.37
2-Butanaminium,3-hydroxy-N,N,N-trimethyl-1-oxo-, iodide (1:1) Related Literature
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Veluru Jagadeesh babu,Sesha Vempati RSC Adv., 2015,5, 66367-66375
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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