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Molecule
4-Chlorobutanoic Acid
CAS: 627-00-9 · C4H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 627-00-9
- Molecular Formula
- C4H7ClO2
- Molecular Mass
- 122.55 g/mol
Identifiers
CAS Registry Number
627-00-9
SMILES
O=C(O)CCCCl
InChI Key
IPLKGJHGWCVSOG-UHFFFAOYSA-N
InChI
InChI=1S/C4H7ClO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)
Names and Synonyms
- 4-Chlorobutanoic Acid Synonym
- Butanoic acid, 4-chloro- Synonym
- Butyric acid, 4-chloro- Synonym
- 4-Chlorobutanoic acid Synonym
- 4-Chlorobutyric acid Synonym
- γ-Chlorobutyric acid Synonym
- NSC 6391 Synonym
- NSC 76578 Synonym
- 4-Chlorobutyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.55 g/mol | CAS Common Chemistry |
| 122.55100000000002 g/mol | RDKit | |
| 122.551 g/mol | RDKit | |
| 122.548 g/mol | chempirical lib | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.2373 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H7ClO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=IPLKGJHGWCVSOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16 °C | CAS Common Chemistry |
| Name | 4-Chlorobutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.09 | RDKit |
| Molar Refractivity | 27.58979999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 122.013457144 g/mol | RDKit |
| Boiling Point | 114 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 122.55 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7ClO2.
