5-cyano-2-(trifluoromethoxy)phenylboronic acid

5-cyano-2-(trifluoromethoxy)phenylboronic acid

CAS: 1072946-64-5

Formula: C8H5BF3NO3

SMILES: OB(O)C1=CC(=CC=C1OC(F)(F)F)C#N

IUPAC: [5-cyano-2-(trifluoromethoxy)phenyl]boronic acid

InChI: InChI=1S/C8H5BF3NO3/c10-8(11,12)16-7-2-1-5(4-13)3-6(7)9(14)15/h1-3,14-15H

Composition: C (41.61%), H (2.18%), B (4.68%), F (24.68%), N (6.07%), O (20.78%)

Molar Mass: 230.94

Atom Count: 21

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	231.031458
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
InChIKey	SZPKBNMEIASWNB-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	39.4
Topological Polar Surface Area	73.48
Polarizability	17.46
Ring Count	1
Rotatable Bond Count	3

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Purity	LeadTime	CAS	PacketSize	UnitPrice
98%	<5 Days	1072946-64-5		$39.09-$66.83$39.09$66.83