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3-methoxy-2-(trifluoromethyl)benzoic acid

3-methoxy-2-(trifluoromethyl)benzoic acid

CAS: 1214384-93-6

Formula: C9H7F3O3

SMILES: COC1=CC=CC(C(O)=O)=C1C(F)(F)F

IUPAC: 3-methoxy-2-(trifluoromethyl)benzoic acid

InChI: InChI=1S/C9H7F3O3/c1-15-6-4-2-3-5(8(13)14)7(6)9(10,11)12/h2-4H,1H3,(H,13,14)

Composition: C (49.10%), H (3.21%), F (25.89%), O (21.80%)

Molar Mass: 220.147

Atom Count: 22

Heavy Atom Count: 15

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 220.034728574
Formal Charge 0
FSP3 0.22
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey UOBKAUNYVVOXMY-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 45.75
Topological Polar Surface Area 46.53
Polarizability 16.59
Ring Count 1
Rotatable Bond Count 3

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