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4-cyano-3-methoxyphenylboronic acid

4-cyano-3-methoxyphenylboronic acid

CAS: 677777-45-6

Formula: C8H8BNO3

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

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

InChI: InChI=1S/C8H8BNO3/c1-13-8-4-7(9(11)12)3-2-6(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 YWZHJSBHFAFASK-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
97% <5 Days 677777-45-6 $132.41-$592.67$132.41$138.71$592.67
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