3-fluoro-4-(methoxycarbonyl)phenylboronic acid

3-fluoro-4-(methoxycarbonyl)phenylboronic acid

CAS: 505083-04-5

Formula: C8H8BFO4

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

IUPAC: [3-fluoro-4-(methoxycarbonyl)phenyl]boronic acid

InChI: InChI=1S/C8H8BFO4/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,12-13H,1H3

Composition: C (48.54%), H (4.07%), B (5.46%), F (9.60%), O (32.33%)

Molar Mass: 197.96

Atom Count: 22

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	198.049967
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	YZYGXFXSMDUXJT-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	42.85
Topological Polar Surface Area	66.76
Polarizability	17.74
Ring Count	1
Rotatable Bond Count	3

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