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5-nitro-2-(trifluoromethoxy)benzoic acid

5-nitro-2-(trifluoromethoxy)benzoic acid

CAS: 307989-55-5

Formula: C8H4F3NO5

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

IUPAC: 5-nitro-2-(trifluoromethoxy)benzoic acid

InChI: InChI=1S/C8H4F3NO5/c9-8(10,11)17-6-2-1-4(12(15)16)3-5(6)7(13)14/h1-3H,(H,13,14)

Composition: C (38.26%), H (1.61%), F (22.70%), N (5.58%), O (31.86%)

Molar Mass: 251.117

Atom Count: 21

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 251.004156722
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 1
InChIKey KKHGLYHYTVNDAE-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 42.7
Topological Polar Surface Area 89.67
Polarizability 17.04
Ring Count 1
Rotatable Bond Count 4

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