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Molecule
4-Bromobenzyl Alcohol
CAS: 873-75-6 · C7H7BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 873-75-6
- Molecular Formula
- C7H7BrO
- Molecular Mass
- 187.04 g/mol
Identifiers
CAS Registry Number
873-75-6
SMILES
OCc1ccc(Br)cc1
InChI Key
VEDDBHYQWFOITD-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
Names and Synonyms
- 4-Bromobenzyl Alcohol Systematic Name
- Benzenemethanol, 4-bromo- Synonym
- Benzyl alcohol, p-bromo- Synonym
- 4-Bromobenzenemethanol Synonym
- p-Bromobenzyl alcohol Synonym
- 4-Bromobenzyl alcohol Synonym
- (p-Bromophenyl)methanol Synonym
- (4-Bromophenyl)methanol Synonym
- 4-Hydroxymethyl-1-bromobenzene Synonym
- 1-(p-Bromophenyl)methanol Synonym
- 1-Bromo-4-(hydroxymethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.04 g/mol | CAS Common Chemistry |
| 187.036 g/mol | RDKit | |
| 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 |
| 1.9414 | RDKit | |
| 2.13 | chempirical lib | |
| Molar Refractivity | 40.06480000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 185.968026944 g/mol | RDKit |
| Boiling Point | 125-140 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 187.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BrO.
