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6-Chlorohexanoic Acid
CAS: 4224-62-8 | C6H11ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4224-62-8
Molecular Formula:
C6H11ClO2
Molecular Mass:
150.61 g/mol
Names and Synonyms:
6-Chlorohexanoic Acid
Hexanoic acid, 6-chloro-
6-Chlorohexanoic acid
6-Chlorocaproic acid
ε-Chlorocaproic acid
Identifiers:
SMILES:
O=C(O)CCCCCCl
InChI:
InChI=1S/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)
Key Properties
Boiling Point
116-117 °C @ Press: 1.3 Torr
CAS Common Chemistry
Melting Point
24-26 °C
CAS Common Chemistry
Density
1.13 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 | 150.61 g/mol | CAS Common Chemistry |
| 150.60500000000002 g/mol | RDKit | |
| 150.044757272 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1320 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 116-117 °C @ Press: 1.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=XWWKSLXUVZVGSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24-26 °C | CAS Common Chemistry |
| Name | 6-Chlorohexanoic 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 | 1.8702 | RDKit |
| Molar Refractivity | 36.8238 | RDKit |
