4-nitro-2-(trifluoromethyl)phenylboronic acid

4-nitro-2-(trifluoromethyl)phenylboronic acid

CAS: 408359-15-9

Formula: C7H5BF3NO4

SMILES: OB(O)C1=CC=C(C=C1C(F)(F)F)[N+]([O-])=O

IUPAC: [4-nitro-2-(trifluoromethyl)phenyl]boronic acid

InChI: InChI=1S/C7H5BF3NO4/c9-7(10,11)5-3-4(12(15)16)1-2-6(5)8(13)14/h1-3,13-14H

Composition: C (35.79%), H (2.15%), B (4.60%), F (24.26%), N (5.96%), O (27.24%)

Molar Mass: 234.93

Atom Count: 21

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	235.026372
Formal Charge	0
FSP3	0.14
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
InChIKey	MBAPFNMGNZZWDX-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	42.9
Topological Polar Surface Area	83.6
Polarizability	16.95
Ring Count	1
Rotatable Bond Count	3

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