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4-Bromobenzyl Alcohol
CAS: 873-75-6 | C7H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
873-75-6
Molecular Formula:
C7H7BrO
Molecular Mass:
187.04 g/mol
Names and Synonyms:
4-Bromobenzyl Alcohol
Benzenemethanol, 4-bromo-
Benzyl alcohol, p-bromo-
4-Bromobenzenemethanol
p-Bromobenzyl alcohol
4-Bromobenzyl alcohol
(p-Bromophenyl)methanol
(4-Bromophenyl)methanol
4-Hydroxymethyl-1-bromobenzene
1-(p-Bromophenyl)methanol
1-Bromo-4-(hydroxymethyl)benzene
Identifiers:
SMILES:
OCc1ccc(Br)cc1
InChI:
InChI=1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
Key Properties
Boiling Point
125-140 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
76.5-77.0 °C
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 | 187.04 g/mol | CAS Common Chemistry |
| 187.036 g/mol | RDKit | |
| 185.968026944 g/mol | RDKit | |
| Boiling Point | 125-140 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VEDDBHYQWFOITD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76.5-77.0 °C | CAS Common Chemistry |
| Name | 4-Bromobenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9413999999999998 | RDKit |
| Molar Refractivity | 40.06480000000002 | RDKit |
