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Molecule
Nonanoyl Chloride
CAS: 764-85-2 · C9H17ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 764-85-2
- Molecular Formula
- C9H17ClO
- Molecular Mass
- 176.69 g/mol
Identifiers
CAS Registry Number
764-85-2
SMILES
CCCCCCCCC(=O)Cl
InChI Key
NTQYXUJLILNTFH-UHFFFAOYSA-N
InChI
InChI=1S/C9H17ClO/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3
Names and Synonyms
- Nonanoyl Chloride Synonym
- Nonanoyl chloride Synonym
- Pelargonoyl chloride Synonym
- Nonanoic acid chloride Synonym
- n-Nonanoyl chloride Synonym
- Pelargonic acid chloride Synonym
- Pelargonyl chloride Synonym
- NSC 9829 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.69 g/mol | CAS Common Chemistry |
| 176.687 g/mol | RDKit | |
| 176.684 g/mol | chempirical lib | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.93353 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Boiling Point | 215.3 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H17ClO/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NTQYXUJLILNTFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -60.5 °C | CAS Common Chemistry |
| Name | Nonanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.5024000000000024 | RDKit |
| 3.5024 | RDKit | |
| 3.73 | chempirical lib | |
| Molar Refractivity | 48.85300000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 176.096792844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 176.69 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17ClO.
