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4-chloro-3-(dimethylcarbamoyl)phenylboronic acid

4-chloro-3-(dimethylcarbamoyl)phenylboronic acid

CAS: 871332-76-2

Formula: C9H11BClNO3

SMILES: CN(C)C(=O)C1=CC(=CC=C1Cl)B(O)O

IUPAC: [4-chloro-3-(dimethylcarbamoyl)phenyl]boronic acid

InChI: InChI=1S/C9H11BClNO3/c1-12(2)9(13)7-5-6(10(14)15)3-4-8(7)11/h3-5,14-15H,1-2H3

Composition: C (47.53%), H (4.87%), B (4.75%), Cl (15.59%), N (6.16%), O (21.10%)

Molar Mass: 227.45

Atom Count: 26

Heavy Atom Count: 15

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 227.052051
Formal Charge 0
FSP3 0.22
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey ZTPXXLBYJKNIDH-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 54.28
Topological Polar Surface Area 60.77
Polarizability 21.99
Ring Count 1
Rotatable Bond Count 2

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