chempirical

2-(Bromomethyl)-3-nitrobenzoic acid methyl ester

C9H8BrNO4CAS 98475-07-1274.07 g/mol

Open in Covalent MOL file
OON+OO−Br
Alkyl halideEsterNitro

Properties

Molecular formula
C9H8BrNO4
Molar mass
274.07 g/mol
Exact mass
272.9637 Da
Melting point
67–70 °C
logP
2.28Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
98475-07-1
SMILES
COC(=O)c1cccc([N+](=O)[O-])c1CBr
InChIKey
FCGIVHSBEKGQMZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrNO4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3

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Names and synonyms

2 names
  • Benzoic acid, 2-(bromomethyl)-3-nitro-, methyl ester
  • Methyl 2-(bromomethyl)-3-nitrobenzoate

Work with 2-(Bromomethyl)-3-nitrobenzoic acid methyl ester

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

Methyl 2-nitrobenzoate606-27-967 % similar Dimethyl 3-nitrophthalate13365-26-966 % similar Methyl 3-nitroanthranilate57113-91-464 % similar Methyl 3-nitrosalicylate22621-41-663 % similar 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-963 % similar 1-Methyl 3-nitro-1,2-benzenedicarboxylate21606-04-259 % similar Dimethyl nitroterephthalate5292-45-555 % similar Methyl 3-methyl-2-nitrobenzoate5471-82-954 % similar

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

Same formula

Methyl 5-bromo-2-methyl-3-nitrobenzoate220514-28-3

Elsewhere

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