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3-formyl-4-methoxybenzonitrile

3-formyl-4-methoxybenzonitrile

CAS: 21962-53-8

Formula: C9H7NO2

SMILES: COC1=CC=C(C=C1C=O)C#N

IUPAC: 3-formyl-4-methoxybenzonitrile

InChI: InChI=1S/C9H7NO2/c1-12-9-3-2-7(5-10)4-8(9)6-11/h2-4,6H,1H3

Composition: C (67.08%), H (4.38%), N (8.69%), O (19.85%)

Molar Mass: 161.16

Atom Count: 19

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 161.047678469
Formal Charge 0
FSP3 0.11
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey HJDXZGCTGAWUFZ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 44.83
Topological Polar Surface Area 50.09
Polarizability 16.58
Ring Count 1
Rotatable Bond Count 2

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Key Organics Ltd
Purity LeadTime CAS PacketSize UnitPrice
97% <2 Days 21962-53-8 $213.04$213.04$213.04
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