3-Bromo-4-ethoxybenzoic acid

CAT: 0926-FB70283-01Size: 2 gDry Ice: NoHazardous: No

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CAT#:0926-FB70283-01Size:2 g

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CAS Number

24507-29-7

MDL Number

MFCD01143606

Smiles

CCOC1=C (C=C (C=C1) C (=O) O) Br

Molecular Formula

C9H9BrO3

Molecular Weight

245.07 g/mol

Controlled

Chemical Information

3-Bromo-4-ethoxybenzoic acid

CAS Number	24507-29-7
PubChem CID	3116194
IUPAC Name	3-bromo-4-ethoxybenzoic acid
Molecular Formula	C9H9BrO3
Molecular Weight	245.07
XLogP	2.7
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	184

SMILES

CCOC1=C(C=C(C=C1)C(=O)O)Br

InChI

InChI=1S/C9H9BrO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2H2,1H3,(H,11,12)

InChIKey

XCKMWULLKHQZIP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 24507-29-7

CID: 3116194

Formula: C9H9BrO3

MW: 245.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	245.07
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	243.97351
Monoisotopic Mass	243.97351
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	184
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

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FD66766-01	2,3-Difluoro-4-ethoxybenzoic acid
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Catalog	Name
sc-471557	3-Bromo-4-ethoxybenzoic acid
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