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3-chloro-4-(cyclopropylcarbamoyl)phenylboronic acid

3-chloro-4-(cyclopropylcarbamoyl)phenylboronic acid

CAS: 850589-44-5

Formula: C10H11BClNO3

SMILES: OB(O)C1=CC(Cl)=C(C=C1)C(=O)NC1CC1

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

InChI: InChI=1S/C10H11BClNO3/c12-9-5-6(11(15)16)1-4-8(9)10(14)13-7-2-3-7/h1,4-5,7,15-16H,2-3H2,(H,13,14)

Composition: C (50.16%), H (4.63%), B (4.51%), Cl (14.80%), N (5.85%), O (20.04%)

Molar Mass: 239.46

Atom Count: 27

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 239.052051
Formal Charge 0
FSP3 0.3
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 3
InChIKey TUPWHDSMIIRKLY-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 56.59
Topological Polar Surface Area 69.56
Polarizability 23.11
Ring Count 2
Rotatable Bond Count 3

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