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CAS 37924-67-7
Also known as: 37924-67-7, Alpha-bromo-1,2-benzisoxazole-3-acetic acid, 2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid, Schembl692254, Schembl14185644, Dtxsid301280371
Molecular Formula
C9H6BrNO3
Molecular Weight
256.05  g/mol
InChI Key
GOEZDVVTYIWCAJ-UHFFFAOYSA-N

1 2D Structure

CAS 37924-67-7

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 Weight 256.05 g/mol
Molecular Formula C9H6BrNO3
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area63.3
Heavy Atom Count14
Formal Charge0
Complexity236
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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