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3-chloro-5-cyano-4-hydroxybenzoic acid

3-chloro-5-cyano-4-hydroxybenzoic acid

CAS: 1807008-93-0

Formula: C8H4ClNO3

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

IUPAC: 3-chloro-5-cyano-4-hydroxybenzoic acid

InChI: InChI=1S/C8H4ClNO3/c9-6-2-4(8(12)13)1-5(3-10)7(6)11/h1-2,11H,(H,12,13)

Composition: C (48.63%), H (2.04%), Cl (17.94%), N (7.09%), O (24.29%)

Molar Mass: 197.57

Atom Count: 17

Heavy Atom Count: 13

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 196.9879707
Formal Charge 0
FSP3 0
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey CNHVKAWWDZHMCL-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 45.82
Topological Polar Surface Area 81.32
Polarizability 17.14
Ring Count 1
Rotatable Bond Count 1

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