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2-(3-chloro-2-cyanophenyl)-2-cyanoacetic acid

2-(3-chloro-2-cyanophenyl)-2-cyanoacetic acid

CAS: 2803445-36-3

Formula: C10H5ClN2O2

SMILES: OC(=O)C(C#N)C1=CC=CC(Cl)=C1C#N

IUPAC: 2-(3-chloro-2-cyanophenyl)-2-cyanoacetic acid

InChI: InChI=1/C10H5ClN2O2/c11-9-3-1-2-6(7(9)4-12)8(5-13)10(14)15/h1-3,8H,(H,14,15)

Composition: C (54.44%), H (2.28%), Cl (16.07%), N (12.70%), O (14.50%)

Molar Mass: 220.61

Atom Count: 20

Heavy Atom Count: 15

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 220.0039551
Formal Charge 0
FSP3 0.1
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey FBKQQXVJJAABCF-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 53.16
Topological Polar Surface Area 84.88
Polarizability 20.02
Ring Count 1
Rotatable Bond Count 2

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Purity LeadTime CAS PacketSize UnitPrice
97% <2 Days 2803445-36-3 $227.70-$4,597.70$227.70$342.70$457.70$687.70$1,147.70$4,597.70
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