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Molecule
7-Bromoheptanoic Acid
CAS: 30515-28-7 · C7H13BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30515-28-7
- Molecular Formula
- C7H13BrO2
- Molecular Mass
- 209.08 g/mol
Identifiers
CAS Registry Number
30515-28-7
SMILES
O=C(O)CCCCCCBr
InChI Key
JLPQXFFMVVPIRW-UHFFFAOYSA-N
InChI
InChI=1S/C7H13BrO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)
Names and Synonyms
- 7-Bromoheptanoic Acid Synonym
- Heptanoic acid, 7-bromo- Synonym
- Enanthic acid, ζ-bromo- Synonym
- 7-Bromoheptanoic acid Synonym
- ω-Bromoheptanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.08 g/mol | CAS Common Chemistry |
| 209.083 g/mol | RDKit | |
| Boiling Point | 280 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H13BrO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JLPQXFFMVVPIRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31 °C | CAS Common Chemistry |
| Name | 7-Bromoheptanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.4164000000000003 | RDKit |
| 2.4164 | RDKit | |
| Molar Refractivity | 44.51480000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 208.009891756 g/mol | RDKit |
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 = 209.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
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