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4-chloro-2-methoxy-3,5-dinitrobenzoic acid

4-chloro-2-methoxy-3,5-dinitrobenzoic acid

CAS: 2092929-94-5

Formula: C8H5ClN2O7

SMILES: COC1=C(C=C(C(Cl)=C1[N+]([O-])=O)[N+]([O-])=O)C(O)=O

IUPAC: 4-chloro-2-methoxy-3,5-dinitrobenzoic acid

InChI: InChI=1S/C8H5ClN2O7/c1-18-7-3(8(12)13)2-4(10(14)15)5(9)6(7)11(16)17/h2H,1H3,(H,12,13)

Composition: C (34.74%), H (1.82%), Cl (12.82%), N (10.13%), O (40.49%)

Molar Mass: 276.59

Atom Count: 23

Heavy Atom Count: 18

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 275.9785282
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 7
Hydrogen Bond Donor Count 1
InChIKey CDUXIFUXXYHOFW-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 57.22
Topological Polar Surface Area 132.81
Polarizability 21.4
Ring Count 1
Rotatable Bond Count 4

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