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2-Borono-6-methoxybenzoic acid

CAT: 0572-TRC-B675433-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B675433-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1256346-40-3
Hazard Statement
No Data Available
Smiles
COc1cccc(B(O)O)c1C(=O)O
Molecular Formula
C8 H9 B O5
Molecular Weight
195.965
InChI
InChI=1S/C8H9BO5/c1-14-6-4-2-3-5(9(12)13)7(6)8(10)11/h2-4,12-13H,1H3,(H,10,11)
Additionnal Information
IUPAC name: 2-borono-6-methoxybenzoic acid
Shipping Conditions
Room Temperature

Chemical Information

2-Borono-6-methoxybenzoic acid
CAS Number1256346-40-3
PubChem CID53216439
IUPAC Name2-borono-6-methoxybenzoic acid
Molecular FormulaC8H9BO5
Molecular Weight195.97
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity208
SMILES
B(C1=C(C(=CC=C1)OC)C(=O)O)(O)O
InChI
InChI=1S/C8H9BO5/c1-14-6-4-2-3-5(9(12)13)7(6)8(10)11/h2-4,12-13H,1H3,(H,10,11)
InChIKey
FANBEBZGFTYXKE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Borono-6-methoxybenzoic acid
CAS: 1256346-40-3
CID: 53216439
Formula: C8H9BO5
MW: 195.97
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight195.97
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass196.0543035
Monoisotopic Mass196.0543035
Topological Polar Surface Area87 Ų
Heavy Atom Count14
Formal Charge0
Complexity208
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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