4-fluoro-3-nitro-5-(trifluoromethyl)benzoic acid

4-fluoro-3-nitro-5-(trifluoromethyl)benzoic acid

CAS: 878572-17-9

Formula: C8H3F4NO4

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

IUPAC: 4-fluoro-3-nitro-5-(trifluoromethyl)benzoic acid

InChI: InChI=1S/C8H3F4NO4/c9-6-4(8(10,11)12)1-3(7(14)15)2-5(6)13(16)17/h1-2H,(H,14,15)

Composition: C (37.96%), H (1.19%), F (30.02%), N (5.53%), O (25.28%)

Molar Mass: 253.109

Atom Count: 20

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	252.999820233
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	XCZRYPKVIJEHSU-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	45.82
Topological Polar Surface Area	80.44
Polarizability	16.2
Ring Count	1
Rotatable Bond Count	3

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97%	<14 Days	878572-17-9		$94.50-$354.38$94.50$354.38