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Molecule
4-Chlorobutyryl Chloride
CAS: 4635-59-0 · C4H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4635-59-0
- Molecular Formula
- C4H6Cl2O
- Molecular Mass
- 141.00 g/mol
Identifiers
CAS Registry Number
4635-59-0
SMILES
O=C(Cl)CCCCl
InChI Key
CDIIZULDSLKBKV-UHFFFAOYSA-N
InChI
InChI=1S/C4H6Cl2O/c5-3-1-2-4(6)7/h1-3H2
Names and Synonyms
- 4-Chlorobutyryl Chloride Systematic Name
- Butanoyl chloride, 4-chloro- Synonym
- Butyryl chloride, 4-chloro- Synonym
- 4-Chlorobutanoyl chloride Synonym
- γ-Chlorobutyryl chloride Synonym
- 4-Chlorobutyryl chloride Synonym
- 4-Chlorobutyroyl chloride Synonym
- 4-Chlorobutyric acid chloride Synonym
- γ-Chlorobutyroyl chloride Synonym
- 4-Chlorobutanoic acid chloride Synonym
- ω-Chlorobutanoyl chloride Synonym
- ω-Chlorobutyryl chloride Synonym
- 7-Cyanoheptyl 4-chlorobutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.00 g/mol | CAS Common Chemistry |
| 140.997 g/mol | RDKit | |
| 140.991 g/mol | chempirical lib | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.2799 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 173.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Cl2O/c5-3-1-2-4(6)7/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CDIIZULDSLKBKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chlorobutyryl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7708 | RDKit |
| Molar Refractivity | 30.813999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 139.979570172 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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140
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 141.00 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6Cl2O.
