4-Bromomethyl-3-nitrobenzoic acid

C₈H₆BrNO₄CAS 55715-03-2260.04 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Nitro

Properties

Molecular formula: C₈H₆BrNO₄
Molar mass: 260.04 g/mol
Exact mass: 258.9480 Da
logP: 2.19Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

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

55715-03-2

SMILES

C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])CBr

InChIKey

QMAHVAFURJBOFV-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrNO4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)

Weigh it out

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Work with 4-Bromomethyl-3-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-Ethyl-3-nitrobenzoic acid103440-95-573 % similar 3,4-Dinitrobenzoic acid528-45-068 % similar Nitroterephthalic acid610-29-765 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-063 % similar 4-Bromo-3-nitrobenzoic acid6319-40-063 % similar 4-Chloro-3-nitrobenzoic acid96-99-163 % similar 3-Bromo-4-nitrobenzoic acid101420-81-962 % similar 4-Amino-3-nitrobenzoic acid1588-83-662 % similar

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

Same formula

Methyl 2-bromo-4-nitrobenzoate100959-22-6 5-Bromo-2-methyl-3-nitrobenzoic acid107650-20-4 Methyl 4-bromo-3-nitrobenzoate2363-16-8 Methyl 3-bromo-5-nitrobenzoate6307-87-5 Methyl 2-bromo-5-nitrobenzoate6942-36-5 5'-Bromo-2'-hydroxy-3'-nitroacetophenone70978-54-0 Methyl 5-bromo-2-nitrobenzoate883554-93-6

Elsewhere

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