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4-[4-(trifluoromethoxy)phenoxymethyl]phenylboronic acid

4-[4-(trifluoromethoxy)phenoxymethyl]phenylboronic acid

CAS: 870778-97-5

Formula: C14H12BF3O4

SMILES: OB(O)C1=CC=C(COC2=CC=C(OC(F)(F)F)C=C2)C=C1

IUPAC: (4-{[4-(trifluoromethoxy)phenoxy]methyl}phenyl)boronic acid

InChI: InChI=1S/C14H12BF3O4/c16-14(17,18)22-13-7-5-12(6-8-13)21-9-10-1-3-11(4-2-10)15(19)20/h1-8,19-20H,9H2

Composition: C (53.89%), H (3.88%), B (3.46%), F (18.26%), O (20.51%)

Molar Mass: 312.05

Atom Count: 34

Heavy Atom Count: 22

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 312.078073
Formal Charge 0
FSP3 0.14
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey BAJVPURXOFJFRW-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 64.75
Topological Polar Surface Area 58.92
Polarizability 27.47
Ring Count 2
Rotatable Bond Count 6

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