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methyl 1-cyanocyclohexane-1-carboxylate

methyl 1-cyanocyclohexane-1-carboxylate

CAS: 58920-80-2

Formula: C9H13NO2

SMILES: COC(=O)C1(CCCCC1)C#N

IUPAC: methyl 1-cyanocyclohexane-1-carboxylate

InChI: InChI=1S/C9H13NO2/c1-12-8(11)9(7-10)5-3-2-4-6-9/h2-6H2,1H3

Composition: C (64.65%), H (7.84%), N (8.38%), O (19.14%)

Molar Mass: 167.208

Atom Count: 25

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 0
Asymmetric Atom Count 0
Exact Mass 167.094628663
Formal Charge 0
FSP3 0.78
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey PVFHKRCUWUPRFA-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 43.81
Topological Polar Surface Area 50.09
Polarizability 17.21
Ring Count 1
Rotatable Bond Count 2

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Purity LeadTime CAS PacketSize UnitPrice
95% <2 Days 58920-80-2 $51.35-$539.70$51.35$63.37$86.31$113.62$180.26$539.70
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