3- (3'-Bromophenyl) coumarin

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CAS Number

720673-87-0

MDL Number

MFCD03412305

Purity

=95%

Smiles

Brc1cccc(c1)C2=Cc3ccccc3OC2=O

Chemical Information

3-(3-Bromophenyl)chromen-2-one

CAS Number	720673-87-0
PubChem CID	688756
IUPAC Name	3-(3-bromophenyl)chromen-2-one
Molecular Formula	C15H9BrO2
Molecular Weight	301.13
XLogP	4.2
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	18
Formal Charge	0
Complexity	364

SMILES

C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CC(=CC=C3)Br

InChI

InChI=1S/C15H9BrO2/c16-12-6-3-5-10(8-12)13-9-11-4-1-2-7-14(11)18-15(13)17/h1-9H

InChIKey

PZTMHZBAFAPFOT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 720673-87-0

CID: 688756

Formula: C15H9BrO2

MW: 301.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	301.13
XLogP3	4.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	299.97859
Monoisotopic Mass	299.97859
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	364
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
Compound Is Canonicalized	Yes

Catalog	Name
MBS5780636	Coumarin, 3-glyoxyloyl-
sc-356645	3- (Trifluoroacetyl) coumarin
AR-C03676-01	3-Ethyl Coumarin
sc-231354	3- (Bromoacetyl) coumarin
AR-C03675-01	3-Methy Coumarin
BAA03298-01	3- (2-Benzothiazolyl) coumarin
444475-01	Cholesteryl coumarin-3-carboxylate
TRC-C755528-25G	Coumarin-3-carboxylic acid
MBS3608141-01	Ethyl coumarin-3-carboxylate
MBS5788300	7-(3'-Carboxybutoxy)Coumarin