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4-Chlorobutanoic Acid
CAS: 627-00-9 | C4H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-00-9
Molecular Formula:
C4H7ClO2
Molecular Mass:
122.55 g/mol
Names and Synonyms:
4-Chlorobutanoic Acid
Butanoic acid, 4-chloro-
Butyric acid, 4-chloro-
4-Chlorobutanoic acid
4-Chlorobutyric acid
γ-Chlorobutyric acid
NSC 6391
NSC 76578
4-Chlorobutyrate
Identifiers:
SMILES:
O=C(O)CCCCl
InChI:
InChI=1S/C4H7ClO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)
Key Properties
Boiling Point
114 °C @ Press: 16 Torr
CAS Common Chemistry
Melting Point
16 °C
CAS Common Chemistry
Density
1.24 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 | 122.55 g/mol | CAS Common Chemistry |
| 122.55100000000002 g/mol | RDKit | |
| 122.013457144 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.2373 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 114 °C @ Press: 16 Torr | 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 | RDKit |
