Cas no 69352-98-3 (2-bromobicyclo[2.2.2]octane-2-carboxamide)
69352-98-3 structure
Product Name:2-bromobicyclo[2.2.2]octane-2-carboxamide
CAS No:69352-98-3
MF:C9H14BrNO
MW:232.117561817169
CID:1735817
PubChem ID:50397
Update Time:2025-04-21
2-bromobicyclo[2.2.2]octane-2-carboxamide Chemical and Physical Properties
Names and Identifiers
-
- 2-bromobicyclo[2.2.2]octane-2-carboxamide
- 3-bromobicyclo[2.2.2]octane-3-carboxamide
- BRN 2640917
- BICYCLO(2.2.2)OCTANE-2-CARBOXAMIDE, 2-BROMO-
- 2-Bromobicyclo[2.2.2]octane-2-carboximidic acid
- 69352-98-3
- 2-Bromobicyclo(2.2.2)octane-2-carboxamide
- DTXSID30989091
-
- Inchi: 1S/C9H14BrNO/c10-9(8(11)12)5-6-1-3-7(9)4-2-6/h6-7H,1-5H2,(H2,11,12)
- InChI Key: NBFJANDWLIQMMD-UHFFFAOYSA-N
- SMILES: BrC1(C(N)=O)CC2CCC1CC2
Computed Properties
- Exact Mass: 231.02592
- Monoisotopic Mass: 231.026
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 211
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 43.1A^2
- XLogP3: 2
Experimental Properties
- Density: 1.505
- Boiling Point: 355.9°C at 760 mmHg
- Flash Point: 169°C
- Refractive Index: 1.572
- PSA: 43.09
2-bromobicyclo[2.2.2]octane-2-carboxamide Related Literature
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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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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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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