3-cyano-5-(trifluoromethyl)phenylboronic acid

3-cyano-5-(trifluoromethyl)phenylboronic acid

CAS: 1212021-62-9

Formula: C8H5BF3NO2

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

IUPAC: [3-cyano-5-(trifluoromethyl)phenyl]boronic acid

InChI: InChI=1S/C8H5BF3NO2/c10-8(11,12)6-1-5(4-13)2-7(3-6)9(14)15/h1-3,14-15H

Composition: C (44.70%), H (2.34%), B (5.03%), F (26.52%), N (6.52%), O (14.89%)

Molar Mass: 214.94

Atom Count: 20

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	215.036543
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	CTJAWCWPRYNDDQ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	42.3
Topological Polar Surface Area	64.25
Polarizability	16.66
Ring Count	1
Rotatable Bond Count	2

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Purity	LeadTime	CAS	PacketSize	UnitPrice
98%	<7 Days	1212021-62-9		$37.26-$559.94$37.26$62.10$161.46$559.94

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Purity	LeadTime	CAS	PacketSize	UnitPrice
98%	<5 Days	1212021-62-9		$39.09-$171.50$39.09$68.09$171.50