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Molecule
4-Bromo-Α-Phenylbenzenemethanol
CAS: 29334-16-5 · C13H11BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29334-16-5
- Molecular Formula
- C13H11BrO
- Molecular Mass
- 263.13 g/mol
Identifiers
CAS Registry Number
29334-16-5
SMILES
OC(c1ccccc1)c1ccc(Br)cc1
InChI Key
WTIWDBNPPSHSCB-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Bromo-Α-Phenylbenzenemethanol Synonym
- Benzenemethanol, 4-bromo-α-phenyl- Synonym
- Benzhydrol, 4-bromo- Synonym
- Benzohydrol, 4-bromo- Synonym
- 4-Bromo-α-phenylbenzenemethanol Synonym
- 4-Bromobenzhydrol Synonym
- p-Bromobenzhydrol Synonym
- α-(4-Bromophenyl)benzenemethanol Synonym
- (4-Bromophenyl)phenylmethanol Synonym
- 4-(1-Hydroxybenzyl)bromobenzene Synonym
- NSC 89817 Synonym
- (±)-(4-Bromophenyl)phenylmethanol Synonym
- α-Phenyl-p-bromobenzyl alcohol Synonym
- (p-Bromophenyl)-α-phenylmethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.13 g/mol | CAS Common Chemistry |
| 263.13399999999996 g/mol | RDKit | |
| 263.134 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 |
| 3.5308 | RDKit | |
| Molar Refractivity | 64.64580000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 261.999327072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 263.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11BrO.
