Methyl 5-bromo-2-hydroxybenzoate

CAT: 0127-OR14417-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR14417-01Size:5 g

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CAS Number

4068-76-2

Synonyms

Methyl 5-bromosalicylate, 4-Bromo-2- (methoxycarbonyl) phenol

MDL Number

MFCD00016460

Purity

=95%

Smiles

COC(=O)c1cc(Br)ccc1O

Chemical Information

Methyl 5-bromosalicylate

CAS Number	4068-76-2
PubChem CID	77683
IUPAC Name	methyl 5-bromo-2-hydroxybenzoate
Molecular Formula	C8H7BrO3
Molecular Weight	231.04
XLogP	3.6
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	172

SMILES

COC(=O)C1=C(C=CC(=C1)Br)O

InChI

InChI=1S/C8H7BrO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3

InChIKey

FJYDBKPPGRZSOZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4068-76-2

CID: 77683

Formula: C8H7BrO3

MW: 231.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	231.04
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	229.95786
Monoisotopic Mass	229.95786
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	172
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
OR400090-01	Methyl 2-bromo-5-hydroxybenzoate
OR907586-01	Methyl 3-bromo-5-hydroxybenzoate
OR40406-01	Methyl 4-amino-5-bromo-2-hydroxybenzoate
OR55161-01	Methyl 4-Bromo-5-chloro-2-hydroxybenzoate
PC501178-01	Methyl 5-bromo-4-fluoro-2-hydroxybenzoate
OR11997	Methyl 5-bromo-4-chloro-2-hydroxybenzoate
PC200343	Methyl 2-bromo-4-fluoro-5-hydroxybenzoate
PC53322-01	Methyl 4-bromo-5-fluoro-2-hydroxybenzoate
OR96307-01	Methyl 3-bromo-5-chloro-2-hydroxybenzoate
PC501167-01	Methyl 5-bromo-3-fluoro-2-hydroxybenzoate

Catalog	Name
FM138034-01	Methyl 3-bromo-5-hydroxybenzoate
sc-506719	Methyl 3-amino-5-bromo-2-hydroxybenzoate
KCD32746-01	Methyl 4-bromo-5-chloro-2-hydroxybenzoate
sc-482306	Methyl 3-bromo-2-hydroxybenzoate
RG-A262523-01	Methyl 2-Bromo-4-Hydroxybenzoate
KAC78382-01	Methyl 2-bromo-3-hydroxybenzoate
JH193449	Methyl 3-bromo-5-hydroxybenzoate, 97%
KGA75384-01	Methyl 3-Acetyl-5-bromo-4-hydroxybenzoate
455147-01	Methyl 3-amino-5-bromo-4-hydroxybenzoate
AL BF 0407-01	Methyl 3-bromo-5-ethoxy-4-hydroxybenzoate