4-bromo-2-methyl-5-nitrobenzonitrile

4-bromo-2-methyl-5-nitrobenzonitrile

CAS: 1807210-13-4

Formula: C8H5BrN2O2

SMILES: CC1=C(C=C(C(Br)=C1)[N+]([O-])=O)C#N

IUPAC: 4-bromo-2-methyl-5-nitrobenzonitrile

InChI: InChI=1S/C8H5BrN2O2/c1-5-2-7(9)8(11(12)13)3-6(5)4-10/h2-3H,1H3

Composition: C (39.86%), H (2.09%), Br (33.15%), N (11.62%), O (13.27%)

Molar Mass: 241.044

Atom Count: 18

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	239.95344
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	RPDQZBSUGHHNNJ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	50.76
Topological Polar Surface Area	66.93
Polarizability	18.79
Ring Count	1
Rotatable Bond Count	1

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95%	<2 Days	1807210-13-4		$189.75-$1,334.00$189.75$276.00$833.75$1,334.00