chempirical

4-Nitrobenzyl bromide

C7H6BrNO2CAS 100-11-8216.03 g/mol

Open in Covalent MOL file
ON+O−Br
Alkyl halideNitro

Properties

Molecular formula
C7H6BrNO2
Molar mass
216.03 g/mol
Exact mass
214.9582 Da
Melting point
99 °C
logP
2.49Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)

Aggregated from 55 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
100-11-8
SMILES
O=[N+]([O-])c1ccc(CBr)cc1
InChIKey
VOLRSQPSJGXRNJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2

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Names and synonyms

11 names
  • Benzene, 1-(bromomethyl)-4-nitro-
  • Toluene, α-bromo-p-nitro-
  • 1-(Bromomethyl)-4-nitrobenzene
  • α-Bromo-4-nitrotoluene
  • p-(Bromomethyl)nitrobenzene
  • 4-(Bromomethyl)nitrobenzene
  • α-Bromo-p-nitrotoluene
  • p-Nitro-α-bromotoluene
  • NSC 4609
  • p-Nitrobenzyl bromide
  • 4-Nitrophenylmethyl bromide

Reactions

Work with 4-Nitrobenzyl bromide

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-Nitrophenethyl bromide5339-26-469 % similar 1,4-Dinitrobenzene100-25-463 % similar 1-Ethyl-4-nitrobenzene100-12-960 % similar 4-Nitrobenzyl chloride100-14-160 % similar 4-Nitrobenzyl alcohol619-73-860 % similar 2-(4-Nitrophenyl)ethanol100-27-658 % similar 4,4′-Dinitro-1,1′-biphenyl1528-74-156 % similar 1-Bromo-4-nitrobenzene586-78-755 % similar

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

Same formula

5-Bromo-2-methoxypyridine-3-carbaldehyde103058-87-3 2-Amino-4-bromobenzoic acid20776-50-5 2-Amino-3-bromobenzoic acid20776-51-6 Methyl 6-bromo-2-pyridinecarboxylate26218-75-7 3-Amino-4-bromobenzoic acid2840-29-1 5-Bromopyridine-2-carboxylic acid methyl ester29682-15-3 3-Nitrobenzyl bromide3958-57-4 2-Nitrobenzyl bromide3958-60-9

Elsewhere

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