3-nitro-2-(trifluoromethyl)benzonitrile

3-nitro-2-(trifluoromethyl)benzonitrile

CAS: 1227516-56-4

Formula: C8H3F3N2O2

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

IUPAC: 3-nitro-2-(trifluoromethyl)benzonitrile

InChI: InChI=1S/C8H3F3N2O2/c9-8(10,11)7-5(4-12)2-1-3-6(7)13(14)15/h1-3H

Composition: C (44.46%), H (1.40%), F (26.37%), N (12.96%), O (14.81%)

Molar Mass: 216.119

Atom Count: 18

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	216.014661834
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	XRRRYAULYRGLJJ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	44.07
Topological Polar Surface Area	66.93
Polarizability	15.51
Ring Count	1
Rotatable Bond Count	2

Suppliers

Molecule Market Select

Purity	LeadTime	CAS	PacketSize	UnitPrice
97%	<5 Days	1227516-56-4		$103.40-$174.02$103.40$174.02