3-butoxy-4-chloro-2-fluorophenylboronic acid

3-butoxy-4-chloro-2-fluorophenylboronic acid

CAS: 1256346-25-4

Formula: C10H13BClFO3

SMILES: CCCCOC1=C(Cl)C=CC(B(O)O)=C1F

IUPAC: (3-butoxy-4-chloro-2-fluorophenyl)boronic acid

InChI: InChI=1S/C10H13BClFO3/c1-2-3-6-16-10-8(12)5-4-7(9(10)13)11(14)15/h4-5,14-15H,2-3,6H2,1H3

Composition: C (48.73%), H (5.32%), B (4.39%), Cl (14.38%), F (7.71%), O (19.47%)

Molar Mass: 246.47

Atom Count: 29

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	246.06303
Formal Charge	0
FSP3	0.4
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	DTPPHPUEQJHYOL-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	55.96
Topological Polar Surface Area	49.69
Polarizability	23.22
Ring Count	1
Rotatable Bond Count	5

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