3-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

3-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

CAS: 1218790-15-8

Formula: C13H14BClFNO2

SMILES: CC1(C)OB(OC1(C)C)C1=C(F)C(Cl)=CC(=C1)C#N

IUPAC: 3-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

InChI: InChI=1S/C13H14BClFNO2/c1-12(2)13(3,4)19-14(18-12)9-5-8(7-17)6-10(15)11(9)16/h5-6H,1-4H3

Composition: C (55.46%), H (5.01%), B (3.84%), Cl (12.59%), F (6.75%), N (4.98%), O (11.37%)

Molar Mass: 281.52

Atom Count: 33

Heavy Atom Count: 19

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	281.079015
Formal Charge	0
FSP3	0.46
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	RTOGPVMSCHKPTC-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	66.46
Topological Polar Surface Area	42.25
Polarizability	27.44
Ring Count	2
Rotatable Bond Count	1

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