3-Nitrobenzyl bromide

C7H6BrNO2CAS 3958-57-4216.03 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
59.3 °C
Boiling point
160–162 °C (at 14 Torr)
logP
2.49Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, P501

Identifiers

CAS number
3958-57-4
SMILES
O=[N+]([O-])c1cccc(CBr)c1
InChIKey
LNWXALCHPJANMJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2

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Names and synonyms

11 names
  • Benzene, 1-(bromomethyl)-3-nitro-
  • Toluene, α-bromo-m-nitro-
  • 1-(Bromomethyl)-3-nitrobenzene
  • m-Nitrobenzyl bromide
  • α-Bromo-m-nitrotoluene
  • m-Nitro-α-bromotoluene
  • α-Bromo-3-nitrotoluene
  • 3-(Bromomethyl)nitrobenzene
  • m-(Bromomethyl)nitrobenzene
  • 3-(Bromomethyl)-1-nitrobenzene
  • NSC 66499

Work with 3-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

Alpha-Chloro-m-nitrotoluene619-23-865 % similar 3-Nitrobenzyl alcohol619-25-065 % similar 1,3-Dinitrobenzene99-65-062 % similar (3-Nitrobenzyl)methylamine19499-61-759 % similar 3-Nitrobenzylamine monohydrochloride26177-43-559 % similar 3-Nitrophenylacetonitrile621-50-159 % similar 3-Nitrophenylacetic acid1877-73-256 % similar 1-Bromo-3-nitrobenzene585-79-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitrobenzyl bromide100-11-8 5-Bromo-2-methoxypyridine-3-carbaldehyde103058-87-3 2-(5-Bromopyridin-2-yl)acetic acid192642-85-6 2-Amino-6-bromobenzoic acid20776-48-1 2-Amino-4-bromobenzoic acid20776-50-5 2-Amino-3-bromobenzoic acid20776-51-6 2-Bromo-isonicotinic acid methyl ester26156-48-9 Methyl 6-bromo-2-pyridinecarboxylate26218-75-7

Elsewhere

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