1-(4-boronophenyl)cyclopropanecarbonitrile
Product Information
Molecular Formula
C10H10BNO2
Molecular Weight
187.00
Description
1-(4-boronophenyl)cyclopropanecarbonitrile is a chemical compound predominantly utilized in biomedical research. This product is commonly employed in synthesizing pharmaceutical drugs, with particular emphasis in anti-cancer therapies due to its boron content, essential for Boron Neutron Capture Therapy (BNCT).
Synonyms
(4-(1-Cyanocyclopropyl)phenyl)boronic acid; 4-(1-CYANOCYCLOPROPYL)PHENYLBORONIC ACID; [4-(1-cyanocyclopropyl)phenyl]boronic acid; 1-(4-Boronophenyl)cyclopropanecarbonitrile; Boronic acid, B-[4-(1-cyanocyclopropyl)phenyl]-; 1-(4-boronophenyl)cyclopropanecarbonitrile
IUPAC Name
[4-(1-cyanocyclopropyl)phenyl]boronic acid
SMILES
B(C1=CC=C(C=C1)C2(CC2)C#N)(O)O
InChI
InChI=1S/C10H10BNO2/c12-7-10(5-6-10)8-1-3-9(4-2-8)11(13)14/h1-4,13-14H,5-6H2
InChI Key
NOICYZKSQYFZPX-UHFFFAOYSA-N
Flash Point
Not applicable
Safety Information
Hazards
H319
Precautionary Statement
P305 + P351 + P338
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
187.0804587 g/mol
Monoisotopic Mass
187.0804587 g/mol
Topological Polar Surface Area
64.2Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
259
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
