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2-fluoro-4-(methoxycarbonyl)benzoic acid

2-fluoro-4-(methoxycarbonyl)benzoic acid

CAS: 314241-04-8

Formula: C9H7FO4

SMILES: COC(=O)C1=CC=C(C(O)=O)C(F)=C1

IUPAC: 2-fluoro-4-(methoxycarbonyl)benzoic acid

InChI: InChI=1S/C9H7FO4/c1-14-9(13)5-2-3-6(8(11)12)7(10)4-5/h2-4H,1H3,(H,11,12)

Composition: C (54.55%), H (3.56%), F (9.59%), O (32.30%)

Molar Mass: 198.149

Atom Count: 21

Heavy Atom Count: 14

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 198.032836868
Formal Charge 0
FSP3 0.11
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey XRXCBKITDLPTEF-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 45.56
Topological Polar Surface Area 63.6
Polarizability 16.94
Ring Count 1
Rotatable Bond Count 3

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