Cas no 1033692-97-5 (5-Bromo-nicotinic acid 3,4-dichloro-benzyl ester)
1033692-97-5 structure
Product Name:5-Bromo-nicotinic acid 3,4-dichloro-benzyl ester
CAS No:1033692-97-5
MF:C13H8BrCl2NO2
MW:361.018120765686
CID:2622559
Update Time:2025-04-21
5-Bromo-nicotinic acid 3,4-dichloro-benzyl ester Chemical and Physical Properties
Names and Identifiers
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- 5-Bromo-nicotinic acid 3,4-dichloro-benzyl ester
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- Inchi： 1S/C13H8BrCl2NO2/c14-10-4-9(5-17-6-10)13(18)19-7-8-1-2-11(15)12(16)3-8/h1-6H,7H2
- InChI Key： VMKLEHLDJAGGJC-UHFFFAOYSA-N
- SMILES： BrC1=CN=CC(=C1)C(=O)OCC1C=CC(=C(C=1)Cl)Cl
Computed Properties
- Exact Mass: 358.91155g/mol
- Monoisotopic Mass: 358.91155g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 19
- Rotatable Bond Count: 4
- Complexity: 319
- 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
- Molecular Weight: 361g/mol
- XLogP3: 4.1
- Topological Polar Surface Area: 39.2?2
5-Bromo-nicotinic acid 3,4-dichloro-benzyl ester Related Literature
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Zhonghua Xiang,Chuanqi Fang,Sanhua Leng,Dapeng Cao J. Mater. Chem. A, 2014,2, 7662-7665
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Xiaofeng Lin RSC Adv., 2016,6, 9002-9006
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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