chempirical

Alpha-Bromo-2-nitrotoluene

C7H6BrNO2CAS 3958-60-9216.03 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
42 °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 45 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
3958-60-9
SMILES
O=[N+]([O-])c1ccccc1CBr
InChIKey
HXBMIQJOSHZCFX-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 2-Nitrobenzyl bromide
  • Benzene, 1-(bromomethyl)-2-nitro-
  • Toluene, α-bromo-o-nitro-
  • 1-(Bromomethyl)-2-nitrobenzene
  • o-Nitrobenzyl bromide
  • α-Bromo-o-nitrotoluene
  • o-(Bromomethyl)nitrobenzene
  • NSC 95415

Work with Alpha-Bromo-2-nitrotoluene

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

2,2′-Dinitrodibenzyl16968-19-769 % similar 2-Nitrobenzyl alcohol612-25-965 % similar 1-Ethyl-2-nitrobenzene612-22-663 % similar 2-Nitrobenzyl chloride612-23-763 % similar 4-Bromo-2-nitrobenzyl bromide82420-34-660 % similar 1,2-Dinitrobenzene528-29-059 % similar 2-Nitrobenzeneethanol15121-84-359 % similar 2-Nitrobenzeneacetonitrile610-66-259 % 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

PubChem CAS Common Chemistry NIST WebBook