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3-cyano-4-methoxyphenylboronic acid

3-cyano-4-methoxyphenylboronic acid

CAS: 911210-48-5

Formula: C8H8BNO3

SMILES: COC1=CC=C(C=C1C#N)B(O)O

IUPAC: (3-cyano-4-methoxyphenyl)boronic acid

InChI: InChI=1S/C8H8BNO3/c1-13-8-3-2-7(9(11)12)4-6(8)5-10/h2-4,11-12H,1H3

Composition: C (54.30%), H (4.56%), B (6.11%), N (7.92%), O (27.12%)

Molar Mass: 176.97

Atom Count: 21

Heavy Atom Count: 13

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 177.059723
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey BBOOIZOUHWDLHU-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 42.79
Topological Polar Surface Area 73.48
Polarizability 17.9
Ring Count 1
Rotatable Bond Count 2

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Purity LeadTime CAS PacketSize UnitPrice
95% <5 Days 911210-48-5 $121.06-$441.35$121.06$441.35
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