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methyl 3-nitro-4-(trifluoromethyl)benzoate

methyl 3-nitro-4-(trifluoromethyl)benzoate

CAS: 126541-81-9

Formula: C9H6F3NO4

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

IUPAC: methyl 3-nitro-4-(trifluoromethyl)benzoate

InChI: InChI=1S/C9H6F3NO4/c1-17-8(14)5-2-3-6(9(10,11)12)7(4-5)13(15)16/h2-4H,1H3

Composition: C (43.39%), H (2.43%), F (22.88%), N (5.62%), O (25.69%)

Molar Mass: 249.145

Atom Count: 23

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 249.024892166
Formal Charge 0
FSP3 0.22
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey DKARPFALPFVMPB-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 50.38
Topological Polar Surface Area 69.44
Polarizability 18.19
Ring Count 1
Rotatable Bond Count 4

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