Cas no 95312-11-1 (3-Isoxazolecarboxylic acid, 5-(bromomethyl)-)
95312-11-1 structure
Product Name:3-Isoxazolecarboxylic acid, 5-(bromomethyl)-
CAS No:95312-11-1
MF:C5H4BrNO3
MW:205.994160652161
CID:751894
PubChem ID:13371020
Update Time:2025-04-19
3-Isoxazolecarboxylic acid, 5-(bromomethyl)- Chemical and Physical Properties
Names and Identifiers
-
- 3-Isoxazolecarboxylic acid, 5-(bromomethyl)-
- 5-(bromomethyl)-1,2-oxazole-3-carboxylic acid
- 5-(broMoMethyl)isoxazole-3-carboxylic acid
- FT-0719817
- NLVFKSGKVJTKSU-UHFFFAOYSA-N
- 5-Bromomethyl-3-isoxazolecarboxylic acid
- SCHEMBL1805432
- 95312-11-1
- DTXSID50538545
-
- Inchi： 1S/C5H4BrNO3/c6-2-3-1-4(5(8)9)7-10-3/h1H,2H2,(H,8,9)
- InChI Key： NLVFKSGKVJTKSU-UHFFFAOYSA-N
- SMILES： BrCC1=CC(C(=O)O)=NO1
Computed Properties
- Exact Mass: 204.93746g/mol
- Monoisotopic Mass: 204.93746g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 10
- Rotatable Bond Count: 2
- Complexity: 141
- 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: 0.9
- Topological Polar Surface Area: 63.3?2
3-Isoxazolecarboxylic acid, 5-(bromomethyl)- Related Literature
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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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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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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