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Molecule
7-Bromo-1-Heptanol
CAS: 10160-24-4 · C7H15BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10160-24-4
- Molecular Formula
- C7H15BrO
- Molecular Mass
- 195.10 g/mol
Identifiers
CAS Registry Number
10160-24-4
SMILES
OCCCCCCCBr
InChI Key
MMXRRNUXCHUHOE-UHFFFAOYSA-N
InChI
InChI=1S/C7H15BrO/c8-6-4-2-1-3-5-7-9/h9H,1-7H2
Names and Synonyms
- 7-Bromo-1-Heptanol Synonym
- 1-Heptanol, 7-bromo- Synonym
- 7-Bromo-1-heptanol Synonym
- 7-Bromoheptanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.10 g/mol | CAS Common Chemistry |
| 195.10000000000002 g/mol | RDKit | |
| 195.1 g/mol | RDKit | |
| Canonical SMILES | BrCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C7H15BrO/c8-6-4-2-1-3-5-7-9/h9H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MMXRRNUXCHUHOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Bromo-1-heptanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3241000000000005 | RDKit |
| 2.3241 | RDKit | |
| Molar Refractivity | 43.96480000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 194.0306272 g/mol | RDKit |
| Boiling Point | 108 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 195.10 g/mol. Edit any field — others recompute live.
