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2-Bromo-4-methoxybenzoic acid

CAT: 0572-TRC-B696585-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B696585-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
74317-85-4
Hazard Statement
Toxic if swallowed.
Purity
>95% (HPLC)
Smiles
COc1ccc(C(=O)O)c(Br)c1
Molecular Formula
C8H7BrO3
Molecular Weight
231.04
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Bromo-4-methoxybenzoic acid
CAS Number74317-85-4
PubChem CID14484713
IUPAC Name2-bromo-4-methoxybenzoic acid
Molecular FormulaC8H7BrO3
Molecular Weight231.04
XLogP2.5
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity172
SMILES
COC1=CC(=C(C=C1)C(=O)O)Br
InChI
InChI=1S/C8H7BrO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
InChIKey
SEJVMKLJNIKFAF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Bromo-4-methoxybenzoic acid
CAS: 74317-85-4
CID: 14484713
Formula: C8H7BrO3
MW: 231.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight231.04
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass229.95786
Monoisotopic Mass229.95786
Topological Polar Surface Area46.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity172
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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