chempirical

2-(4-Chloro-3-nitrobenzoyl)benzoic acid

C14H8ClNO5CAS 85-54-1305.67 g/mol

Open in Covalent MOL file
OHOOClN+OO−
Aryl halideCarboxylic acidKetoneNitro

Properties

Molecular formula
C14H8ClNO5
Molar mass
305.67 g/mol
Exact mass
305.0091 Da
Melting point
200.5–201 °C
logP
3.18Crippen estimate
Polar surface area
97.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4

Identifiers

CAS number
85-54-1
SMILES
O=C(O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey
RITAQDHCJBLSSL-UHFFFAOYSA-N
InChI
InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)

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Names and synonyms

8 names
  • Benzoic acid, 2-(4-chloro-3-nitrobenzoyl)-
  • Benzoic acid, o-(4-chloro-3-nitrobenzoyl)-
  • 3′-Nitro-4′-chlorobenzoylbenzoic acid
  • 4-Chloro-3-nitrobenzophenone-2′-carboxylic acid
  • 2-(3-Nitro-4-chlorobenzoyl)benzoic acid
  • 2-[(4-Chloro-3-nitrophenyl)carbonyl]benzoic acid
  • NSC 15366
  • 2-(4′-Chloro-3′-nitrobenzoyl)benzoic acid

Work with 2-(4-Chloro-3-nitrobenzoyl)benzoic 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 acid96-99-170 % similar 4-Chloro-3-nitrobenzophenone56107-02-967 % similar 2-(3-Amino-4-chlorobenzoyl)benzoic acid118-04-764 % similar 3-Chloro-2-nitrobenzoic acid4771-47-559 % similar (4-Chloro-3-nitrophenyl)(4-fluorophenyl)methanone31431-16-057 % similar 2-Nitrobenzoic acid552-16-957 % similar Nitroterephthalic acid610-29-757 % similar 2-Chloro-3-nitrobenzoic acid3970-35-255 % similar

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

Elsewhere

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