Cas no 878742-12-2 (methyl 3-bromo-5-(1-cyano-1-methylethyl)benzoate)
878742-12-2 structure
Product Name:methyl 3-bromo-5-(1-cyano-1-methylethyl)benzoate
CAS No:878742-12-2
MF:C12H12BrNO2
MW:282.133182525635
CID:2147286
PubChem ID:68955558
Update Time:2025-04-21
methyl 3-bromo-5-(1-cyano-1-methylethyl)benzoate Chemical and Physical Properties
Names and Identifiers
-
- methyl 3-bromo-5-(1-cyano-1-methylethyl)benzoate
- Methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate
- SCHEMBL4207015
- DB-343320
- 878742-12-2
-
- Inchi： 1S/C12H12BrNO2/c1-12(2,7-14)9-4-8(11(15)16-3)5-10(13)6-9/h4-6H,1-3H3
- InChI Key： XGVCMUBNAFFDOH-UHFFFAOYSA-N
- SMILES： BrC1C=C(C(=O)OC)C=C(C=1)C(C#N)(C)C
Computed Properties
- Exact Mass: 281.00514Da
- Monoisotopic Mass: 281.00514Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 318
- 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: 3.1
- Topological Polar Surface Area: 50.1?2
methyl 3-bromo-5-(1-cyano-1-methylethyl)benzoate 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
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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4. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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