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3,4-difluoro-5-(trifluoromethyl)benzoic acid

3,4-difluoro-5-(trifluoromethyl)benzoic acid

CAS: 237761-76-1

Formula: C8H3F5O2

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

IUPAC: 3,4-difluoro-5-(trifluoromethyl)benzoic acid

InChI: InChI=1S/C8H3F5O2/c9-5-2-3(7(14)15)1-4(6(5)10)8(11,12)13/h1-2H,(H,14,15)

Composition: C (42.50%), H (1.34%), F (42.01%), O (14.15%)

Molar Mass: 226.102

Atom Count: 18

Heavy Atom Count: 15

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 226.005320152
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey CKUNRJPLPRCMCL-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 39.72
Topological Polar Surface Area 37.3
Polarizability 13.98
Ring Count 1
Rotatable Bond Count 2

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