Cas no 761432-06-8 (Benzoic acid, 4-(2-butenylamino)-3,5-diiodo-, ethyl ester)
761432-06-8 structure
Product Name:Benzoic acid, 4-(2-butenylamino)-3,5-diiodo-, ethyl ester
CAS No:761432-06-8
MF:C13H15I2NO2
MW:471.072648286819
CID:538301
PubChem ID:71403627
Update Time:2025-04-19
Benzoic acid, 4-(2-butenylamino)-3,5-diiodo-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-(2-butenylamino)-3,5-diiodo-, ethyl ester
- ethyl 4-(but-2-enylamino)-3,5-diiodobenzoate
- Ethyl 4-[(but-2-en-1-yl)amino]-3,5-diiodobenzoate
- 761432-06-8
- DTXSID20824523
-
- Inchi： 1S/C13H15I2NO2/c1-3-5-6-16-12-10(14)7-9(8-11(12)15)13(17)18-4-2/h3,5,7-8,16H,4,6H2,1-2H3
- InChI Key： MSSPRGSFSYUNNR-UHFFFAOYSA-N
- SMILES： IC1C=C(C(=O)OCC)C=C(C=1NCC=CC)I
Computed Properties
- Exact Mass: 470.91835
- Monoisotopic Mass: 470.91922g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 18
- Rotatable Bond Count: 6
- Complexity: 285
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 4.3
- Topological Polar Surface Area: 38.3?2
Experimental Properties
- PSA: 38.33
Benzoic acid, 4-(2-butenylamino)-3,5-diiodo-, ethyl ester Related Literature
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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