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1-Propene, 1-Bromo-, (1E)-
CAS: 590-15-8 | C3H5Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
590-15-8
Molecular Formula:
C3H5Br
Molecular Mass:
120.98 g/mol
Names and Synonyms:
1-Propene, 1-Bromo-, (1E)-
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-Bromo-1-propene
(E)-1-Bromoprop-1-ene
Identifiers:
SMILES:
C/C=C/Br
InChI:
InChI=1S/C3H5Br/c1-2-3-4/h2-3H,1H3/b3-2+
Key Properties
Boiling Point
59-60 °C @ Press: 755 Torr
CAS Common Chemistry
Density
1.41 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.98 g/mol | CAS Common Chemistry |
| 120.977 g/mol | RDKit | |
| 119.95746226 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.4062 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 59-60 °C @ Press: 755 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5Br/c1-2-3-4/h2-3H,1H3/b3-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=NNQDMQVWOWCVEM-NSCUHMNNSA-N | CAS Common Chemistry |
| Name | 1-Propene, 1-bromo-, (1E)- | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.9149 | RDKit |
| Molar Refractivity | 23.740999999999993 | RDKit |
