Cas no 138139-11-4 (5-Oxazolecarboxylic acid, 2-(bromomethyl)-, ethyl ester)
138139-11-4 structure
Product Name:5-Oxazolecarboxylic acid, 2-(bromomethyl)-, ethyl ester
CAS No:138139-11-4
MF:C7H8BrNO3
MW:234.04732131958
CID:1251129
PubChem ID:19697508
Update Time:2025-04-20
5-Oxazolecarboxylic acid, 2-(bromomethyl)-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 5-Oxazolecarboxylic acid, 2-(bromomethyl)-, ethyl ester
- DB-208650
- 138139-11-4
- ethyl 2-bromomethyloxazole-5-carboxylate
- SCHEMBL8533449
- QOYJFAVDVDNNDI-UHFFFAOYSA-N
- ethyl 2-(bromomethyl)oxazole-5-carboxylate
-
- Inchi： 1S/C7H8BrNO3/c1-2-11-7(10)5-4-9-6(3-8)12-5/h4H,2-3H2,1H3
- InChI Key： QOYJFAVDVDNNDI-UHFFFAOYSA-N
- SMILES： BrCC1=NC=C(C(=O)OCC)O1
Computed Properties
- Exact Mass: 232.96874
- Monoisotopic Mass: 232.969
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 165
- 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: 52.3A^2
- XLogP3: 1.5
Experimental Properties
- PSA: 52.33
5-Oxazolecarboxylic acid, 2-(bromomethyl)-, ethyl ester Related Literature
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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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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
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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