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Molecule
Mcpb
CAS: 94-81-5 · C11H13ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-81-5
- Molecular Formula
- C11H13ClO3
- Molecular Mass
- 228.67 g/mol
Identifiers
CAS Registry Number
94-81-5
SMILES
Cc1cc(Cl)ccc1OCCCC(=O)O
InChI Key
LLWADFLAOKUBDR-UHFFFAOYSA-N
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)
Names and Synonyms
- Mcpb Synonym
- Butanoic acid, 4-(4-chloro-2-methylphenoxy)- Synonym
- Bexone Synonym
- γ-MCPB Synonym
- 2,4-MCPB Synonym
- 2-Methyl-4-chlorophenoxy-γ-butyrate Synonym
- NSC 102796 Synonym
- CMPB Synonym
- 4-(4-Chlroro-2-methylphenoxy)butanoic acid Synonym
- Butyric acid, 4-[(4-chloro-o-tolyl)oxy]- Synonym
- 4-(4-Chloro-2-methylphenoxy)butanoic acid Synonym
- 4MCPB Synonym
- 4-(4-Chloro-2-methylphenoxy)butyric acid Synonym
- (4-Chloro-o-tolyloxy)butyric acid Synonym
- MCPB Synonym
- U46 MCPB Synonym
- 4-(2-Methyl-4-chlorophenoxy)butyric acid Synonym
- Thitrol Synonym
- Trifolex Synonym
- 2M4KhM Synonym
- 2-Methyl-4-chlorophenoxybutyric acid Synonym
- 2-Methyl-4-chlorophenoxy-γ-butyric acid Synonym
- 4-Chloro-2-methylphenoxybutyric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.67 g/mol | CAS Common Chemistry |
| 228.67499999999995 g/mol | RDKit | |
| 228.675 g/mol | RDKit | |
| 228.672 g/mol | chempirical lib | |
| 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 |
| 2.892 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 58.55380000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 228.055321956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 228.67 g/mol. Edit any field — others recompute live.
