2-nitro-4-(trifluoromethyl)benzoic acid

2-nitro-4-(trifluoromethyl)benzoic acid

CAS: 320-94-5

Formula: C8H4F3NO4

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

IUPAC: 2-nitro-4-(trifluoromethyl)benzoic acid

InChI: InChI=1S/C8H4F3NO4/c9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14)

Composition: C (40.87%), H (1.71%), F (24.24%), N (5.96%), O (27.22%)

Molar Mass: 235.118

Atom Count: 20

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	235.009242102
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	MYSAXQPTXWKDPQ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	45.61
Topological Polar Surface Area	80.44
Polarizability	16.22
Ring Count	1
Rotatable Bond Count	3

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