6-bromo-2H-1,3-benzodioxole-5-carbonitrile

6-bromo-2H-1,3-benzodioxole-5-carbonitrile

CAS: 6120-26-9

Formula: C8H4BrNO2

SMILES: BrC1=C(C=C2OCOC2=C1)C#N

IUPAC: 6-bromo-2H-1,3-benzodioxole-5-carbonitrile

InChI: InChI=1S/C8H4BrNO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,4H2

Composition: C (42.51%), H (1.78%), Br (35.35%), N (6.20%), O (14.16%)

Molar Mass: 226.029

Atom Count: 16

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	224.942541
Formal Charge	0
FSP3	0.12
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	YJAZLOORQHTWFN-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	45.17
Topological Polar Surface Area	42.25
Polarizability	17.6
Ring Count	2
Rotatable Bond Count	0

Suppliers

Key Organics Ltd

Supplier Profile

Purity	LeadTime	CAS	PacketSize	UnitPrice
95%	<2 Days	6120-26-9		$51.35-$180.26$51.35$63.37$86.31$120.18$180.26