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4-Bromobenzaldehyde
CAS: 1122-91-4 | C7H5BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1122-91-4
Molecular Formula:
C7H5BrO
Molecular Mass:
185.02 g/mol
Names and Synonyms:
4-Bromobenzaldehyde
4-Formylphenyl bromide
4-Formyl-1-bromobenzene
p-Formylbromobenzene
Benzaldehyde, 4-bromo-
Benzaldehyde, p-bromo-
4-Bromobenzaldehyde
p-Bromobenzaldehyde
4-Formylbromobenzene
1-Bromo-4-formylbenzene
NSC 21638
4-Bromobenzenealdehyde
Identifiers:
SMILES:
O=Cc1ccc(Br)cc1
InChI:
InChI=1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H
Key Properties
Boiling Point
105-110 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
67 °C
CAS Common Chemistry
Density
1.29 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 | 185.02 g/mol | CAS Common Chemistry |
| 185.01999999999998 g/mol | RDKit | |
| 183.95237688 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2926 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Boiling Point | 105-110 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=ZRYZBQLXDKPBDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | 4-Bromobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.2616000000000005 | RDKit |
| Molar Refractivity | 39.52950000000001 | RDKit |
