Cas no 835594-14-4 (Benzoic acid, 4-[5-(2-hydroxyethyl)-3-isoxazolyl]-)
![Benzoic acid, 4-[5-(2-hydroxyethyl)-3-isoxazolyl]- structure](https://ossimg.kuujia.com/scimg/836000/835594-14-4x500.png)
835594-14-4 structure
Product Name:Benzoic acid, 4-[5-(2-hydroxyethyl)-3-isoxazolyl]-
CAS No:835594-14-4
MF:C12H11NO4
MW:233.220043420792
CID:669720
PubChem ID:71415138
Update Time:2025-04-19
Benzoic acid, 4-[5-(2-hydroxyethyl)-3-isoxazolyl]- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-[5-(2-hydroxyethyl)-3-isoxazolyl]-
- 4-[5-(2-hydroxyethyl)-1,2-oxazol-3-yl]benzoic acid
- DTXSID50834559
- 835594-14-4
-
- Inchi： 1S/C12H11NO4/c14-6-5-10-7-11(13-17-10)8-1-3-9(4-2-8)12(15)16/h1-4,7,14H,5-6H2,(H,15,16)
- InChI Key： NIFJWHGHASRPGF-UHFFFAOYSA-N
- SMILES： O1C(=CC(C2C=CC(C(=O)O)=CC=2)=N1)CCO
Computed Properties
- Exact Mass: 233.06880783g/mol
- Monoisotopic Mass: 233.06880783g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 17
- Rotatable Bond Count: 4
- Complexity: 263
- 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: 1.2
- Topological Polar Surface Area: 83.6?2
Benzoic acid, 4-[5-(2-hydroxyethyl)-3-isoxazolyl]- Related Literature
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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