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2-(2,6-difluoro-4-nitrophenyl)propanoic acid

2-(2,6-difluoro-4-nitrophenyl)propanoic acid

CAS: 1226776-82-4

Formula: C9H7F2NO4

SMILES: CC(C(O)=O)C1=C(F)C=C(C=C1F)[N+]([O-])=O

IUPAC: 2-(2,6-difluoro-4-nitrophenyl)propanoic acid

InChI: InChI=1/C9H7F2NO4/c1-4(9(13)14)8-6(10)2-5(12(15)16)3-7(8)11/h2-4H,1H3,(H,13,14)

Composition: C (46.76%), H (3.05%), F (16.44%), N (6.06%), O (27.69%)

Molar Mass: 231.155

Atom Count: 23

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 231.034314035
Formal Charge 0
FSP3 0.22
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey BLZPGURBRHOGGM-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 48.69
Topological Polar Surface Area 80.44
Polarizability 17.99
Ring Count 1
Rotatable Bond Count 3

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