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4-chloro-3-(trifluoromethoxy)benzoic acid

4-chloro-3-(trifluoromethoxy)benzoic acid

CAS: 886500-50-1

Formula: C8H4ClF3O3

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

IUPAC: 4-chloro-3-(trifluoromethoxy)benzoic acid

InChI: InChI=1S/C8H4ClF3O3/c9-5-2-1-4(7(13)14)3-6(5)15-8(10,11)12/h1-3H,(H,13,14)

Composition: C (39.94%), H (1.68%), Cl (14.74%), F (23.69%), O (19.95%)

Molar Mass: 240.56

Atom Count: 19

Heavy Atom Count: 15

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 239.9801062
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey GTBBHPFHWDVWMS-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 41.19
Topological Polar Surface Area 46.53
Polarizability 16.88
Ring Count 1
Rotatable Bond Count 3

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