1 2D Structure

2D Structure

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 Formula	C₉H₉BrO₃
Molecular Weight	245.07 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	38.7
Heavy Atom Count	13
Formal Charge	0
Complexity	170
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1160182-44-4