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3-chloro-5-(diethylcarbamoyl)phenylboronic acid

3-chloro-5-(diethylcarbamoyl)phenylboronic acid

CAS: 957120-59-1

Formula: C11H15BClNO3

SMILES: CCN(CC)C(=O)C1=CC(Cl)=CC(=C1)B(O)O

IUPAC: [3-chloro-5-(diethylcarbamoyl)phenyl]boronic acid

InChI: InChI=1S/C11H15BClNO3/c1-3-14(4-2)11(15)8-5-9(12(16)17)7-10(13)6-8/h5-7,16-17H,3-4H2,1-2H3

Composition: C (51.71%), H (5.92%), B (4.23%), Cl (13.87%), N (5.48%), O (18.79%)

Molar Mass: 255.51

Atom Count: 32

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 255.083351
Formal Charge 0
FSP3 0.36
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey KVYOLHXPKSCLCF-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 63.78
Topological Polar Surface Area 60.77
Polarizability 25.63
Ring Count 1
Rotatable Bond Count 4

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98% <5 Days 957120-59-1 $39.09-$177.80$39.09$65.57$177.80
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