2-(methoxycarbonyl)-5-(trifluoromethyl)phenylboronic acid

2-(methoxycarbonyl)-5-(trifluoromethyl)phenylboronic acid

CAS: 1217500-62-3

Formula: C9H8BF3O4

SMILES: COC(=O)C1=CC=C(C=C1B(O)O)C(F)(F)F

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

InChI: InChI=1S/C9H8BF3O4/c1-17-8(14)6-3-2-5(9(11,12)13)4-7(6)10(15)16/h2-4,15-16H,1H3

Composition: C (43.59%), H (3.25%), B (4.36%), F (22.99%), O (25.81%)

Molar Mass: 247.96

Atom Count: 25

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	248.046773
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	WFNXKUBNUTWNTH-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	48.6
Topological Polar Surface Area	66.76
Polarizability	19.33
Ring Count	1
Rotatable Bond Count	4

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