Cas no 37071-01-5 (3-Isoxazolecarbonylisocyanate, 5-methyl- (9CI))
37071-01-5 structure
Product Name:3-Isoxazolecarbonylisocyanate, 5-methyl- (9CI)
CAS No:37071-01-5
MF:C6H4N2O3
MW:152.10756111145
CID:296606
PubChem ID:45099044
Update Time:2025-04-19
3-Isoxazolecarbonylisocyanate, 5-methyl- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 3-Isoxazolecarbonylisocyanate, 5-methyl- (9CI)
- 5-methyl-1,2-oxazole-3-carbonyl isocyanate
- DTXSID00667758
- 37071-01-5
-
- Inchi： 1S/C6H4N2O3/c1-4-2-5(8-11-4)6(10)7-3-9/h2H,1H3
- InChI Key： DKFRLFXSPOEWOT-UHFFFAOYSA-N
- SMILES： O1C(C)=CC(C(N=C=O)=O)=N1
Computed Properties
- Exact Mass: 152.02222
- Monoisotopic Mass: 152.02219199g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 210
- 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: 1.8
- Topological Polar Surface Area: 72.5?2
Experimental Properties
- PSA: 72.53
3-Isoxazolecarbonylisocyanate, 5-methyl- (9CI) Related Literature
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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