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methyl 2-chloro-4-cyano-6-fluorobenzoate

methyl 2-chloro-4-cyano-6-fluorobenzoate

CAS: 1258298-28-0

Formula: C9H5ClFNO2

SMILES: COC(=O)C1=C(F)C=C(C=C1Cl)C#N

IUPAC: methyl 2-chloro-4-cyano-6-fluorobenzoate

InChI: InChI=1S/C9H5ClFNO2/c1-14-9(13)8-6(10)2-5(4-12)3-7(8)11/h2-3H,1H3

Composition: C (50.61%), H (2.36%), Cl (16.60%), F (8.89%), N (6.56%), O (14.98%)

Molar Mass: 213.59

Atom Count: 19

Heavy Atom Count: 14

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 212.9992843
Formal Charge 0
FSP3 0.11
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey XRIHXCHXXDVJRZ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 48.83
Topological Polar Surface Area 50.09
Polarizability 18.31
Ring Count 1
Rotatable Bond Count 2

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Purity LeadTime CAS PacketSize UnitPrice
97% <2 Days 1258298-28-0 $1,587.00-$5,612.00$1,587.00$5,612.00
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