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3-bromo-2-[(3-chlorophenyl)methoxy]-5-methylphenylboronic acid

3-bromo-2-[(3-chlorophenyl)methoxy]-5-methylphenylboronic acid

CAS: 870778-83-9

Formula: C14H13BBrClO3

SMILES: CC1=CC(Br)=C(OCC2=CC(Cl)=CC=C2)C(=C1)B(O)O

IUPAC: {3-bromo-2-[(3-chlorophenyl)methoxy]-5-methylphenyl}boronic acid

InChI: InChI=1S/C14H13BBrClO3/c1-9-5-12(15(18)19)14(13(16)6-9)20-8-10-3-2-4-11(17)7-10/h2-7,18-19H,8H2,1H3

Composition: C (47.31%), H (3.69%), B (3.04%), Br (22.48%), Cl (9.97%), O (13.50%)

Molar Mass: 355.42

Atom Count: 33

Heavy Atom Count: 20

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 353.982965
Formal Charge 0
FSP3 0.14
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey GKYZLQGDWVHPPQ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 79.15
Topological Polar Surface Area 49.69
Polarizability 32.08
Ring Count 2
Rotatable Bond Count 4

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