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4-nitro-2-(trifluoromethyl)benzoic acid

4-nitro-2-(trifluoromethyl)benzoic acid

CAS: 320-37-6

Formula: C8H4F3NO4

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

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

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