Cas no 1000875-28-4 (6-ethoxy-1H-Benzimidazole-2-carboxylic acid)
1000875-28-4 structure
Product Name:6-ethoxy-1H-Benzimidazole-2-carboxylic acid
CAS No:1000875-28-4
MF:C10H10N2O3
MW:206.198002338409
CID:1095793
Update Time:2024-07-27
6-ethoxy-1H-Benzimidazole-2-carboxylic acid Chemical and Physical Properties
Names and Identifiers
-
- 6-ethoxy-1H-Benzimidazole-2-carboxylic acid
- 1H-Benzimidazole-2-carboxylic acid, 6-ethoxy-
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- Inchi： 1S/C10H10N2O3/c1-2-15-6-3-4-7-8(5-6)12-9(11-7)10(13)14/h3-5H,2H2,1H3,(H,11,12)(H,13,14)
- InChI Key： GCBRDAXTNZQWEA-UHFFFAOYSA-N
- SMILES： C1(C(O)=O)NC2=CC(OCC)=CC=C2N=1
Computed Properties
- Exact Mass: 206.069142g/mol
- Monoisotopic Mass: 206.069142g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 247
- 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: 206.2g/mol
- XLogP3: 1.1
- Topological Polar Surface Area: 75.2?2
Experimental Properties
- Density: 1.391±0.06 g/cm3(Predicted)
- Melting Point: 156-158 °C(Solv: ethanol (64-17-5))
- Boiling Point: 466.0±37.0 °C(Predicted)
- pka: 1.55±0.30(Predicted)
6-ethoxy-1H-Benzimidazole-2-carboxylic acid Related Literature
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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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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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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