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4-bromo-2,6-bis(trifluoromethyl)benzoic acid

4-bromo-2,6-bis(trifluoromethyl)benzoic acid

CAS: 210491-38-6

Formula: C9H3BrF6O2

SMILES: OC(=O)C1=C(C=C(Br)C=C1C(F)(F)F)C(F)(F)F

IUPAC: 4-bromo-2,6-bis(trifluoromethyl)benzoic acid

InChI: InChI=1S/C9H3BrF6O2/c10-3-1-4(8(11,12)13)6(7(17)18)5(2-3)9(14,15)16/h1-2H,(H,17,18)

Composition: C (32.08%), H (0.90%), Br (23.71%), F (33.82%), O (9.49%)

Molar Mass: 337.015

Atom Count: 21

Heavy Atom Count: 18

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 335.922061
Formal Charge 0
FSP3 0.22
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey ISXFFWSLEJLRHB-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 52.88
Topological Polar Surface Area 37.3
Polarizability 19.07
Ring Count 1
Rotatable Bond Count 3

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