1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid

2.1.2 InChI

InChI=1S/C9H6BrNO3/c10-7(9(12)13)8-5-3-1-2-4-6(5)14-11-8/h1-4,7H,(H,12,13)

2.1.3 InChI Key

GOEZDVVTYIWCAJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=NO2)C(C(=O)O)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 37924-67-7

2. Alpha-bromo-1,2-benzisoxazole-3-acetic Acid

3. 2-(1,2-benzoxazol-3-yl)-2-bromoacetic Acid

4. Schembl692254

5. Schembl14185644

6. Dtxsid301280371

7. Mfcd18909732

8. Akos015950786

9. As-44191

10. 2-(benzo[d]isoxazol-3-yl)-2-bromoaceticacid

11. J-506216

12. F1967-2584

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₆BrNO₃
Molecular Weight	256.05 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	63.3
Heavy Atom Count	14
Formal Charge	0
Complexity	236
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 37924-67-7