4-[4-bromo-3-(1,3-dioxolan-2-yl)phenoxy]benzonitrile

4-[4-bromo-3-(1,3-dioxolan-2-yl)phenoxy]benzonitrile

CAS: 1217366-74-9

Formula: C16H12BrNO3

SMILES: BrC1=CC=C(OC2=CC=C(C=C2)C#N)C=C1C1OCCO1

IUPAC: 4-[4-bromo-3-(1,3-dioxolan-2-yl)phenoxy]benzonitrile

InChI: InChI=1S/C16H12BrNO3/c17-15-6-5-13(9-14(15)16-19-7-8-20-16)21-12-3-1-11(10-18)2-4-12/h1-6,9,16H,7-8H2

Composition: C (55.51%), H (3.49%), Br (23.08%), N (4.05%), O (13.86%)

Molar Mass: 346.18

Atom Count: 33

Heavy Atom Count: 21

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	345.000056
Formal Charge	0
FSP3	0.19
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	LYBDMDIHPQNASE-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	81.02
Topological Polar Surface Area	51.48
Polarizability	31.45
Ring Count	3
Rotatable Bond Count	3

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