4-(cyanomethyl)-2-fluorophenylboronic acid

4-(cyanomethyl)-2-fluorophenylboronic acid

CAS: 2663787-25-3

Formula: C8H7BFNO2

SMILES: OB(O)C1=C(F)C=C(CC#N)C=C1

IUPAC: [4-(cyanomethyl)-2-fluorophenyl]boronic acid

InChI: InChI=1S/C8H7BFNO2/c10-8-5-6(3-4-11)1-2-7(8)9(12)13/h1-2,5,12-13H,3H2

Composition: C (53.69%), H (3.94%), B (6.04%), F (10.62%), N (7.83%), O (17.88%)

Molar Mass: 178.96

Atom Count: 20

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	179.055387
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	KUIFTFYKRXCAMW-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	41.11
Topological Polar Surface Area	64.25
Polarizability	16.77
Ring Count	1
Rotatable Bond Count	2

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95%	<2 Days	2663787-25-3		$51.35-$86.31$51.35$63.37$86.31