4-bromo-2-ethoxybenzoic acid

CAT: 0127-OR1094737Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR1094737Size:1 g

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CAS Number

89407-43-2

MDL Number

MFCD11651850

Purity

97%

Smiles

C1c (cc (c (c1) C (=O) O) OCC) Br

Chemical Information

4-Bromo-2-ethoxybenzoic acid

CAS Number	89407-43-2
PubChem CID	23024317
IUPAC Name	4-bromo-2-ethoxybenzoic acid
Molecular Formula	C9H9BrO3
Molecular Weight	245.07
XLogP	2.4
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=CC(=C1)Br)C(=O)O

InChI

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

InChIKey

WNVOYJBTTPWDLA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 89407-43-2

CID: 23024317

Formula: C9H9BrO3

MW: 245.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	245.07
XLogP3	2.4
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

Catalog	Name
430735-01	4-Bromo-2-ethoxybenzoic acid
FB70283-01	3-Bromo-4-ethoxybenzoic acid
LUA99479-01	4- (Allyloxy) -2-bromo-5-ethoxybenzoic acid
FB119045	5-Bromo-2-ethoxybenzoic acid
MBS5772491	4-Ethoxybenzoic acid
231694-01	3-Bromo-4-ethoxybenzoic acid 99+% (HPLC)
VXB26476-01	4-Chloro-2-ethoxybenzoic acid
FE07766-01	2-Ethoxybenzoic acid
NDB10422-01	4- (2-Amino-2-oxoethoxy) -3-bromo-5-ethoxybenzoic acid
424432-01	3-Bromo-5-ethoxybenzoic acid