2-chloro-5-(ethoxycarbonyl)phenylboronic acid

2-chloro-5-(ethoxycarbonyl)phenylboronic acid

CAS: 913835-93-5

Formula: C9H10BClO4

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

IUPAC: [2-chloro-5-(ethoxycarbonyl)phenyl]boronic acid

InChI: InChI=1S/C9H10BClO4/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,13-14H,2H2,1H3

Composition: C (47.32%), H (4.41%), B (4.73%), Cl (15.52%), O (28.01%)

Molar Mass: 228.44

Atom Count: 25

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	228.036067
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	MWOJXHPAEOGJPL-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	52.18
Topological Polar Surface Area	66.76
Polarizability	21.75
Ring Count	1
Rotatable Bond Count	4

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