Cas no 154710-44-8 (Carbamic acid,(2-hydroxypropyl)nitroso-, ethyl ester (9CI))
154710-44-8 structure
Product Name:Carbamic acid,(2-hydroxypropyl)nitroso-, ethyl ester (9CI)
CAS No:154710-44-8
MF:C6H12N2O4
MW:176.170481681824
CID:106683
Update Time:2024-01-24
Carbamic acid,(2-hydroxypropyl)nitroso-, ethyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
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- Carbamic acid,(2-hydroxypropyl)nitroso-, ethyl ester (9CI)
- Carbamic acid, (2-hydroxypropyl)nitroso-, ethyl ester (9CI)
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- Inchi： 1S/C6H12N2O4/c1-3-12-6(10)8(7-11)4-5(2)9/h5,9H,3-4H2,1-2H3
- InChI Key： FSIJECRDQWWKJN-UHFFFAOYSA-N
- SMILES： C(OCC)(=O)N(CC(O)C)N=O
Computed Properties
- Exact Mass: 176.07976
- Monoisotopic Mass: 176.08
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 162
- 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: 79.2A^2
Experimental Properties
- Density: 1.24±0.1 g/cm3(Predicted)
- Boiling Point: 247.0±42.0 °C(Predicted)
- PSA: 79.2
- pka: 14.23±0.20(Predicted)
Carbamic acid,(2-hydroxypropyl)nitroso-, ethyl ester (9CI) Related Literature
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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