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4-Bromo-Α-Phenylbenzenemethanol
CAS: 29334-16-5 | C13H11BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29334-16-5
Molecular Formula:
C13H11BrO
Molecular Mass:
263.13 g/mol
Names and Synonyms:
4-Bromo-Α-Phenylbenzenemethanol
Benzenemethanol, 4-bromo-α-phenyl-
Benzhydrol, 4-bromo-
Benzohydrol, 4-bromo-
4-Bromo-α-phenylbenzenemethanol
4-Bromobenzhydrol
p-Bromobenzhydrol
α-(4-Bromophenyl)benzenemethanol
(4-Bromophenyl)phenylmethanol
4-(1-Hydroxybenzyl)bromobenzene
NSC 89817
(±)-(4-Bromophenyl)phenylmethanol
α-Phenyl-p-bromobenzyl alcohol
(p-Bromophenyl)-α-phenylmethanol
Identifiers:
SMILES:
OC(c1ccccc1)c1ccc(Br)cc1
InChI:
InChI=1S/C13H11BrO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H
Key Properties
Melting Point
65 °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 | 263.13 g/mol | CAS Common Chemistry |
| 263.13399999999996 g/mol | RDKit | |
| 261.999327072 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(C=C1)C(O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11BrO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H | CAS Common Chemistry |
| InChI Key | InChIKey=WTIWDBNPPSHSCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | 4-Bromo-α-phenylbenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.530800000000002 | RDKit |
| Molar Refractivity | 64.64580000000002 | RDKit |
