methyl 2-bromo-4-cyanobenzoate

methyl 2-bromo-4-cyanobenzoate

CAS: 98592-04-2

Formula: C9H6BrNO2

SMILES: COC(=O)C1=CC=C(C=C1Br)C#N

IUPAC: methyl 2-bromo-4-cyanobenzoate

InChI: InChI=1S/C9H6BrNO2/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-4H,1H3

Composition: C (45.03%), H (2.52%), Br (33.29%), N (5.83%), O (13.33%)

Molar Mass: 240.056

Atom Count: 19

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	238.958191
Formal Charge	0
FSP3	0.11
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	JSIGBTNTMZSLMO-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	51.43
Topological Polar Surface Area	50.09
Polarizability	19.5
Ring Count	1
Rotatable Bond Count	2

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Purity	LeadTime	CAS	PacketSize	UnitPrice
95%	<5 Days	98592-04-2		$54.22-$393.43$54.22$100.88$132.41$393.43