5-(methoxycarbonyl)-2-methylphenylboronic acid

5-(methoxycarbonyl)-2-methylphenylboronic acid

CAS: 876189-18-3

Formula: C9H11BO4

SMILES: COC(=O)C1=CC=C(C)C(=C1)B(O)O

IUPAC: [5-(methoxycarbonyl)-2-methylphenyl]boronic acid

InChI: InChI=1S/C9H11BO4/c1-6-3-4-7(9(11)14-2)5-8(6)10(12)13/h3-5,12-13H,1-2H3

Composition: C (55.72%), H (5.72%), B (5.57%), O (32.99%)

Molar Mass: 193.99

Atom Count: 25

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	194.075039
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	PGNCKSWGMBDXGE-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	47.67
Topological Polar Surface Area	66.76
Polarizability	19.74
Ring Count	1
Rotatable Bond Count	3

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