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2-chloro-4-(methylamino)-5-nitrobenzoic acid

2-chloro-4-(methylamino)-5-nitrobenzoic acid

CAS: 855471-18-0

Formula: C8H7ClN2O4

SMILES: CNC1=CC(Cl)=C(C=C1[N+]([O-])=O)C(O)=O

IUPAC: 2-chloro-4-(methylamino)-5-nitrobenzoic acid

InChI: InChI=1S/C8H7ClN2O4/c1-10-6-3-5(9)4(8(12)13)2-7(6)11(14)15/h2-3,10H,1H3,(H,12,13)

Composition: C (41.67%), H (3.06%), Cl (15.37%), N (12.15%), O (27.75%)

Molar Mass: 230.6

Atom Count: 22

Heavy Atom Count: 15

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 230.0094344
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 2
InChIKey ZOJFCHBGOCAPDQ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 54.63
Topological Polar Surface Area 92.47
Polarizability 19.64
Ring Count 1
Rotatable Bond Count 3

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95% <5 Days 855471-18-0 $63.05$63.05
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