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Mcpb
CAS: 94-81-5 | C11H13ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-81-5
Molecular Formula:
C11H13ClO3
Molecular Mass:
228.67 g/mol
Names and Synonyms:
Mcpb
Butanoic acid, 4-(4-chloro-2-methylphenoxy)-
Bexone
γ-MCPB
2,4-MCPB
2-Methyl-4-chlorophenoxy-γ-butyrate
NSC 102796
CMPB
4-(4-Chlroro-2-methylphenoxy)butanoic acid
Butyric acid, 4-[(4-chloro-o-tolyl)oxy]-
4-(4-Chloro-2-methylphenoxy)butanoic acid
4MCPB
4-(4-Chloro-2-methylphenoxy)butyric acid
(4-Chloro-o-tolyloxy)butyric acid
MCPB
U46 MCPB
4-(2-Methyl-4-chlorophenoxy)butyric acid
Thitrol
Trifolex
2M4KhM
2-Methyl-4-chlorophenoxybutyric acid
2-Methyl-4-chlorophenoxy-γ-butyric acid
4-Chloro-2-methylphenoxybutyric acid
Identifiers:
SMILES:
Cc1cc(Cl)ccc1OCCCC(=O)O
InChI:
InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
Key Properties
Boiling Point
>280 °C
CAS Common Chemistry
Melting Point
100-101 °C
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 | 228.67 g/mol | CAS Common Chemistry |
| 228.67499999999995 g/mol | RDKit | |
| 228.055321956 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/MCPB | CAS Common Chemistry |
| Boiling Point | >280 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCOC1=CC=C(Cl)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=LLWADFLAOKUBDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-101 °C | CAS Common Chemistry |
| Name | 4-(4-Chloro-2-methylphenoxy)butanoic acid | CAS Common Chemistry |
| MCPB | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.8920200000000005 | RDKit |
| Molar Refractivity | 58.55380000000003 | RDKit |
