Methyl 5-bromo-2-methyl-3-nitrobenzoate

C9H8BrNO4CAS 220514-28-3274.07 g/mol

Open in Covalent MOL file
OOBrN+OO−
Aryl halideEsterNitro

Properties

Molecular formula
C9H8BrNO4
Molar mass
274.07 g/mol
Exact mass
272.9637 Da
logP
2.45Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
220514-28-3
SMILES
COC(=O)c1cc(Br)cc([N+](=O)[O-])c1C
InChIKey
UPBDNPCJIJAMPI-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrNO4/c1-5-7(9(12)15-2)3-6(10)4-8(5)11(13)14/h3-4H,1-2H3

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Names and synonyms

1 names
  • Benzoic acid, 5-bromo-2-methyl-3-nitro-, methyl ester

Work with Methyl 5-bromo-2-methyl-3-nitrobenzoate

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 5-fluoro-2-methyl-3-nitrobenzoate697739-03-070 % similar Methyl 5-bromo-2-nitrobenzoate883554-93-668 % similar 5-Bromo-2-methyl-3-nitrobenzoic acid107650-20-464 % similar Methyl 2-methyl-3-nitrobenzoate59382-59-162 % similar 5-Bromo-2-methyl-1,3-dinitrobenzene95192-64-662 % similar Methyl 3-amino-5-bromo-2-methylbenzoate1000342-11-958 % similar Dimethyl nitroterephthalate5292-45-557 % similar Methyl 3-bromo-5-nitrobenzoate6307-87-557 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Dimethyl 4-bromopyridine-2,6-dicarboxylate162102-79-6 2-(Bromomethyl)-3-nitrobenzoic acid methyl ester98475-07-1

Elsewhere

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