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3-chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylic acid

3-chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylic acid

CAS: 1221791-55-4

Formula: C8H2ClF3N2O2

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

IUPAC: 3-chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylic acid

InChI: InChI=1S/C8H2ClF3N2O2/c9-5-3(1-13)4(8(10,11)12)2-14-6(5)7(15)16/h2H,(H,15,16)

Composition: C (38.35%), H (0.80%), Cl (14.15%), F (22.75%), N (11.18%), O (12.77%)

Molar Mass: 250.56

Atom Count: 18

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 249.9756895
Formal Charge 0
FSP3 0.12
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey DXJBLSTYOAOYAK-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 47.29
Topological Polar Surface Area 73.98
Polarizability 17.23
Ring Count 1
Rotatable Bond Count 2

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Purity LeadTime CAS PacketSize UnitPrice
95% <2 Days 1221791-55-4 $51.35-$741.81$51.35$63.37$86.31$741.81
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