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4-Propylphenylboronic acid

CAT: 0013-GTR19245843-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19245843-01Size:25 g
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Description
4-Propylphenylboronic acid is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.
CAS Number
134150-01-9
Smiles
C1=C (C=CC (=C1) CCC) B (O) O
Molecular Formula
C9H13BO2
Molecular Weight
164.009
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(4-Propylphenyl)boronic acid

See also: 4-Propylphenylboronium acid (annotation moved to).

CAS Number134150-01-9
PubChem CID4100861
IUPAC Name(4-propylphenyl)boronic acid
Molecular FormulaC9H13BO2
Molecular Weight164.01
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity120
SMILES
B(C1=CC=C(C=C1)CCC)(O)O
InChI
InChI=1S/C9H13BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7,11-12H,2-3H2,1H3
InChIKey
WLCGYIWOKVWFLB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-Propylphenyl)boronic acid
CAS: 134150-01-9
CID: 4100861
Formula: C9H13BO2
MW: 164.01
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.01
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass164.1008598
Monoisotopic Mass164.1008598
Topological Polar Surface Area40.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity120
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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