1-Bromopropene

C3H5BrCAS 590-15-8120.98 g/mol

Open in Covalent MOL file
Br
AlkeneVinyl halide

Properties

Molecular formula
C3H5Br
Molar mass
120.98 g/mol
Exact mass
119.9575 Da
Density
1.4062 g/mL (at 25 °C)
Boiling point
59–60 °C (at 755 Torr)
logP
1.91Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0
Double bonds
EE/Z, in SMILES order

Hazards

Danger
Flammable (GHS02)Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
590-15-8
SMILES
C/C=C/Br
InChIKey
NNQDMQVWOWCVEM-NSCUHMNNSA-N
InChI
InChI=1S/C3H5Br/c1-2-3-4/h2-3H,1H3/b3-2+
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.15 (m, J = 16.8, 6.8 Hz, 1H), 6.10 (m, J = 16.8 Hz, 1H), 1.71 (d, J = 6.8 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 135.3, 107.3, 17.2.
[M + H]+
[M + H]+ Calcd for C3H6Br 120.9647
[M + Na]+
[M + Na]+ Calcd for C3H5BrNa 142.9467
[M − H]−
[M − H]− Calcd for C3H4Br 118.9502
Elemental analysis
Anal. Calcd for C3H5Br: C, 29.79; H, 4.17.

Weigh it out

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

Names and synonyms

12 names
  • 1-Propene, 1-bromo-, (1E)-
  • Propene, 1-bromo-, (E)-
  • 1-Propene, 1-bromo-, (E)-
  • Propene, 1-bromo-, trans-
  • trans-1-Bromopropene
  • trans-1-Bromo-1-propene
  • (E)-1-Bromo-1-propylene
  • (E)-1-Bromo-1-propene
  • (E)-1-Propenyl bromide
  • (E)-1-Bromopropene
  • 1-Bromo-(1E)-propene
  • (E)-1-Bromoprop-1-ene

Work with 1-Bromopropene

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

1,2-Dibromoethene540-49-845 % similar But-2-ene107-01-736 % similar cis-2-Butene590-18-136 % similar trans-2-Butene624-64-636 % similar 2-(Bromovinyl)trimethylsilane41309-43-733 % similar Trans,trans-2,4-Hexadiene5194-51-431 % similar 2,4-Hexadiene592-46-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Allyl bromide106-95-6 Bromocyclopropane4333-56-6 2-Bromopropene557-93-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook