chempirical

3-Chloro-4-nitrobenzoic acid

C7H4ClNO4CAS 39608-47-4201.56 g/mol

Open in Covalent MOL file
OHOClN+OO−
Aryl halideCarboxylic acidNitro

Properties

Molecular formula
C7H4ClNO4
Molar mass
201.56 g/mol
Exact mass
200.9829 Da
logP
1.95Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
39608-47-4
SMILES
C1=CC(=C(C=C1C(=O)O)Cl)[N+](=O)[O-]
InChIKey
TZPGGFYKIOBMCN-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,(H,10,11)

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Work with 3-Chloro-4-nitrobenzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Chloro-3-nitrobenzoic acid96-99-181 % similar 3,4-Dinitrobenzoic acid528-45-072 % similar 3-Hydroxy-4-nitrobenzoic acid619-14-767 % similar 3-Bromo-4-nitrobenzoic acid101420-81-965 % similar 3-Methyl-4-nitrobenzoic acid3113-71-165 % similar 3-Fluoro-4-nitrobenzoic acid403-21-465 % similar 3-Amino-4-nitrobenzoic acid6968-22-565 % similar Nitroterephthalic acid610-29-764 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Chloro-2-nitrobenzoic acid2516-95-2 2-Chloro-5-nitrobenzoic acid2516-96-3 2-Chloro-3-nitrobenzoic acid3970-35-2 4-Chloro-2,6-pyridinedicarboxylic Acid4722-94-5 3-Chloro-2-nitrobenzoic acid4771-47-5 2-Chloro-6-nitrobenzoic acid5344-49-0 4-Chloro-2-nitrobenzoic acid6280-88-2 4-Nitrophenyl chloroformate7693-46-1

Elsewhere

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