Cas no 53305-33-2 (Benzoic acid, 4-bromo-, 2-hydroxyethyl ester)
53305-33-2 structure
Product Name:Benzoic acid, 4-bromo-, 2-hydroxyethyl ester
CAS No:53305-33-2
MF:C9H9BrO3
MW:245.069962263107
CID:357599
PubChem ID:46198266
Update Time:2025-04-19
Benzoic acid, 4-bromo-, 2-hydroxyethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-bromo-, 2-hydroxyethyl ester
- 2-hydroxyethyl 4-bromobenzoate
- DTXSID30673064
- SCHEMBL20607027
- 53305-33-2
-
- Inchi： 1S/C9H9BrO3/c10-8-3-1-7(2-4-8)9(12)13-6-5-11/h1-4,11H,5-6H2
- InChI Key： WSLSSRJNSKWVKI-UHFFFAOYSA-N
- SMILES： BrC1C=CC(C(=O)OCCO)=CC=1
Computed Properties
- Exact Mass: 243.97347
- Monoisotopic Mass: 243.97351g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 4
- Complexity: 164
- 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: 46.5?2
Experimental Properties
- PSA: 46.53
Benzoic acid, 4-bromo-, 2-hydroxyethyl ester Related Literature
-
Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
-
Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
-
Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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