Cas no 609848-44-4 (methyl 5-(3-iodophenyl)isoxazole-3-carboxylate)
609848-44-4 structure
Product Name:methyl 5-(3-iodophenyl)isoxazole-3-carboxylate
CAS No:609848-44-4
MF:C11H8INO3
MW:329.090595245361
CID:953812
PubChem ID:11131291
Update Time:2025-04-19
methyl 5-(3-iodophenyl)isoxazole-3-carboxylate Chemical and Physical Properties
Names and Identifiers
-
- methyl 5-(3-iodophenyl)isoxazole-3-carboxylate
- methyl 5-(3-iodophenyl)-1,2-oxazole-3-carboxylate
- 5-(3-iodo-phenyl)-isoxazole-3-carboxylic acid methyl ester
- CTK2F1985
- SCHEMBL4051030
- AB44752
- UHXBOKFBICKPMC-UHFFFAOYSA-N
- HS-3113
- 609848-44-4
- DTXSID80456369
-
- Inchi： 1S/C11H8INO3/c1-15-11(14)9-6-10(16-13-9)7-3-2-4-8(12)5-7/h2-6H,1H3
- InChI Key： UHXBOKFBICKPMC-UHFFFAOYSA-N
- SMILES： IC1=CC=CC(=C1)C1=CC(C(=O)OC)=NO1
Computed Properties
- Exact Mass: 328.95500
- Monoisotopic Mass: 328.95489g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 262
- 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: 2.9
- Topological Polar Surface Area: 52.3?2
Experimental Properties
- PSA: 52.33000
- LogP: 2.73280
methyl 5-(3-iodophenyl)isoxazole-3-carboxylate Related Literature
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
-
Martin R. Ward,Gary W. Copeland,Andrew J. Alexander Chem. Commun., 2010,46, 7634-7636
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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