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6-Bromohexanoic Acid
CAS: 4224-70-8 | C6H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4224-70-8
Molecular Formula:
C6H11BrO2
Molecular Mass:
195.06 g/mol
Names and Synonyms:
6-Bromohexanoic Acid
Hexanoic acid, 6-bromo-
6-Bromohexanoic acid
ω-Bromohexanoic acid
6-Bromocaproic acid
Identifiers:
SMILES:
O=C(O)CCCCCBr
InChI:
InChI=1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)
Key Properties
Boiling Point
165-170 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
35 °C
CAS Common Chemistry
Density
1.42 g/cm³
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 | 195.06 g/mol | CAS Common Chemistry |
| 195.056 g/mol | RDKit | |
| 193.994241692 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.4157 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Boiling Point | 165-170 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NVRVNSHHLPQGCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | 6-Bromohexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0263 | RDKit |
| Molar Refractivity | 39.89780000000001 | RDKit |
