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Molecule
(-)-Camphanoyl Chloride
CAS: 39637-74-6 · C10H13ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39637-74-6
- Molecular Formula
- C10H13ClO3
- Molecular Mass
- 216.66 g/mol
Identifiers
CAS Registry Number
39637-74-6
SMILES
CC1(C)[C@@]2(C)CC[C@]1(C(=O)Cl)OC2=O
InChI Key
PAXWODJTHKJQDZ-VHSXEESVSA-N
InChI
InChI=1S/C10H13ClO3/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3/t9-,10+/m0/s1
Names and Synonyms
- (-)-Camphanoyl Chloride Synonym
- 2-Oxabicyclo[2.2.1]heptane-1-carbonyl chloride, 4,7,7-trimethyl-3-oxo-, (1S,4R)- Synonym
- 2-Oxabicyclo[2.2.1]heptane-1-carbonyl chloride, 4,7,7-trimethyl-3-oxo-, (1S)- Synonym
- (1S,4R)-4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride Synonym
- Camphanoyl chloride Synonym
- (-)-Camphanoyl chloride Synonym
- Camphanic acid chloride Synonym
- (1S,4R)-ω-Camphanoyl chloride Synonym
- (-)-Camphanic acid chloride Synonym
- (1S)-(-)-Camphanoyl chloride Synonym
- (1S)-(-)-Camphanic chloride Synonym
- (1S)-(-)-Camphanic acid chloride Synonym
- (-)-Camphanic chloride Synonym
- (1S,4R)-(-)-Camphanic acid chloride Synonym
- (1S)-(-)-Camphanoyl chloride Synonym
- (-)-(S)-Camphanyl chloride Synonym
- (1S)-(-)-ω-Camphanic chloride Synonym
- (-)-(1S,4R)-Camphanoyl chloride Synonym
- (S)-Camphanoyl chloride Synonym
- (-)-(1S)-Camphanoyl chloride Synonym
- (S)-Camphanic acid chloride Synonym
- (1S)-Camphanoyl chloride Synonym
- (-)-Camphanyl chloride Synonym
- (1S)-(-)-Camphanyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.66 g/mol | CAS Common Chemistry |
| 216.664 g/mol | RDKit | |
| 216.661 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C12OC(=O)C(C)(CC1)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13ClO3/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3/t9-,10+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PAXWODJTHKJQDZ-VHSXEESVSA-N | CAS Common Chemistry |
| Melting Point | 70-71 °C | CAS Common Chemistry |
| Name | (-)-Camphanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.8737 | RDKit |
| Molar Refractivity | 50.80500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 216.055321956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 216.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13ClO3.
