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Also known as: 1160182-44-4, A952h9xn44, 4-bromo-3-[1,3]dioxolan-2-yl-phenol, Phenol, 4-bromo-3-(1,3-dioxolan-2-yl)-, Unii-a952h9xn44, Schembl2526143
Molecular Formula
C9H9BrO3
Molecular Weight
245.07  g/mol
InChI Key
YDFPHBYVAKDDEF-UHFFFAOYSA-N
FDA UNII
A952H9XN44

1160182-44-4
1 2D Structure

1160182-44-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-bromo-3-(1,3-dioxolan-2-yl)phenol
2.1.2 InChI
InChI=1S/C9H9BrO3/c10-8-2-1-6(11)5-7(8)9-12-3-4-13-9/h1-2,5,9,11H,3-4H2
2.1.3 InChI Key
YDFPHBYVAKDDEF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1COC(O1)C2=C(C=CC(=C2)O)Br
2.2 Other Identifiers
2.2.1 UNII
A952H9XN44
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1160182-44-4

2. A952h9xn44

3. 4-bromo-3-[1,3]dioxolan-2-yl-phenol

4. Phenol, 4-bromo-3-(1,3-dioxolan-2-yl)-

5. Unii-a952h9xn44

6. Schembl2526143

7. Ydfphbyvakddef-uhfffaoysa-n

8. S10568

9. 4-bromo-3-[1, 3]dioxolan-2-yl-phenol

10. 4-bromo-3-[1,3]-dioxolan-2-yl-phenol

11. Ft-0753257

12. A902141

2.4 Create Date
2012-08-19
3 Chemical and Physical Properties
Molecular Weight 245.07 g/mol
Molecular Formula C9H9BrO3
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area38.7
Heavy Atom Count13
Formal Charge0
Complexity170
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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