3-Bromo-2,5-dimethoxybenzaldehyde

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CAS Number

68216-65-9

MDL Number

MFCD00091892

Smiles

C1c (cc (c (c1Br) OC) C=O) OC

Chemical Information

3-Bromo-2,5-dimethoxybenzaldehyde

CAS Number	68216-65-9
PubChem CID	931096
IUPAC Name	3-bromo-2,5-dimethoxybenzaldehyde
Molecular Formula	C9H9BrO3
Molecular Weight	245.07
XLogP	2
Topological Polar Surface Area	35.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	174

SMILES

COC1=CC(=C(C(=C1)Br)OC)C=O

InChI

InChI=1S/C9H9BrO3/c1-12-7-3-6(5-11)9(13-2)8(10)4-7/h3-5H,1-2H3

InChIKey

CNIRVMKPXOOBEV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 68216-65-9

CID: 931096

Formula: C9H9BrO3

MW: 245.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	245.07
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	243.97351
Monoisotopic Mass	243.97351
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	174
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
OR1096223	2-bromo-3,5-dimethoxybenzaldehyde
OR1027244-01	5-Bromo-2,3-Dimethoxybenzaldehyde
OR914369-01	4-Bromo-3,5-dimethoxybenzaldehyde
OR27568-01	2-Bromo-4,5-dimethoxybenzaldehyde
OR0915-01	4-Bromo-2,5-dimethoxybenzaldehyde
OR96098-01	5-Bromo-2,4-dimethoxybenzaldehyde
OR322720	5-Bromo-2-hydroxy-3,4-dimethoxybenzaldehyde
PC1024034-01	3-Bromo-2-fluoro-5,6-dimethoxybenzaldehyde
OR1098023	3-Bromo-2,6-dimethoxybenzaldehyde
OR1039303-01	2-Bromo-3,6-dimethoxybenzaldehyde

Catalog	Name
sc-233282	5-Bromo-2,3-dimethoxybenzaldehyde
TCA21665-01	3-bromo-2,5-dimethoxybenzaldehyde
FB19111-01	4-Bromo-3,5-dimethoxybenzaldehyde
sc-267305	4-Bromo-2,5-dimethoxybenzaldehyde
FB70511-01	3-Bromo-4,5-dimethoxybenzaldehyde
sc-226933	5-Bromo-2,4-dimethoxybenzaldehyde
EBA86651-01	3-Bromo-2,6-dimethoxybenzaldehyde
DCA81150-01	6-Bromo-2,3-dimethoxybenzaldehyde
FCA17160-01	2-Bromo-3,4-dimethoxybenzaldehyde
004728	4-Bromo-3,5-dimethoxybenzaldehyde-d6