3-bromo-2-[(4-fluorophenyl)methoxy]phenylboronic acid

3-bromo-2-[(4-fluorophenyl)methoxy]phenylboronic acid

CAS: 849052-22-8

Formula: C13H11BBrFO3

SMILES: OB(O)C1=CC=CC(Br)=C1OCC1=CC=C(F)C=C1

IUPAC: {3-bromo-2-[(4-fluorophenyl)methoxy]phenyl}boronic acid

InChI: InChI=1S/C13H11BBrFO3/c15-12-3-1-2-11(14(17)18)13(12)19-8-9-4-6-10(16)7-5-9/h1-7,17-18H,8H2

Composition: C (48.05%), H (3.41%), B (3.33%), Br (24.59%), F (5.85%), O (14.77%)

Molar Mass: 324.94

Atom Count: 30

Heavy Atom Count: 19

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	323.996865
Formal Charge	0
FSP3	0.08
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	FAGFWOJETYFVAS-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	69.52
Topological Polar Surface Area	49.69
Polarizability	28.17
Ring Count	2
Rotatable Bond Count	4

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