2-isothiocyanatobenzonitrile

2-isothiocyanatobenzonitrile

CAS: 81431-98-3

Formula: C8H4N2S

SMILES: S=C=NC1=CC=CC=C1C#N

IUPAC: 2-isothiocyanatobenzonitrile

InChI: InChI=1S/C8H4N2S/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H

Composition: C (59.98%), H (2.52%), N (17.49%), S (20.01%)

Molar Mass: 160.19

Atom Count: 15

Heavy Atom Count: 11

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	160.009519311
Formal Charge	0
FSP3	0
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	GDHYPPBFBJXNRE-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	48.84
Topological Polar Surface Area	36.15
Polarizability	17.87
Ring Count	1
Rotatable Bond Count	1

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Purity	LeadTime	CAS	PacketSize	UnitPrice
97%	<7 Days	81431-98-3		$81.77-$168.71$81.77$168.71