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Mcpa
CAS: 94-74-6 | C9H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-74-6
Molecular Formula:
C9H9ClO3
Molecular Weight:
200.62099999999998 g/mol
Names and Synonyms:
Mcpa
Common Name
SAN 75
Synonym
Chipton
Synonym
MCPA (herbicide)
Synonym
CMPA
Synonym
MCP (herbicide)
Synonym
MCPA (acid)
Synonym
NSC 2351
Synonym
Agritox
Synonym
Agritox 50
Synonym
Mecaphar
Synonym
Rhonox
Synonym
Hormoneste
Synonym
2M2Kh
Synonym
Metaxon
Synonym
2M-4Ch
Synonym
Okultin M
Synonym
Netazol
Synonym
Hedarex M
Synonym
Hedapur M 52
Synonym
Emcepan
Synonym
Dicopur M
Synonym
B-Selektonon M
Synonym
Anicon M
Synonym
Anicon kombi
Synonym
2,4-MCPA
Synonym
[(4-Chloro-o-tolyl)oxy]acetic acid
Synonym
MCPA
Synonym
2M4Kh
Synonym
Hedonal M
Synonym
Agroxon
Synonym
Mephanac
Synonym
(2-Methyl-4-chlorophenoxy)acetic acid
Synonym
Methoxone
Synonym
Leuna M
Synonym
Herbicide M
Synonym
(4-Chloro-2-methylphenoxy)acetic acid
Synonym
Agroxone
Synonym
2-(4-Chloro-2-methylphenoxy)acetic acid
Synonym
Acetic acid, (4-chloro-o-toloxy)-
Synonym
Acetic acid, (4-chloro-2-methylphenoxy)-
Synonym
Acetic acid, [(4-chloro-o-tolyl)oxy]-
Synonym
Acetic acid, 2-(4-chloro-2-methylphenoxy)-
Synonym
MCP
Synonym
Identifiers:
SMILES:
Cc1cc(Cl)ccc1OCC(=O)O
InChI:
InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 200.62 g/mol | Legacy Database |
| density | 1.56 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/MCPA None | Legacy Database |
| cas-boiling-point | 286.74 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)COC1=CC=C(Cl)C=C1C None | Legacy Database |
| cas-density | 1.56 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) None | Legacy Database |
| cas-inchi-key | InChIKey=WHKUVVPPKQRRBV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 118-119 °C None | Legacy Database |
| cas-name | (4-Chloro-2-methylphenoxy)acetic acid None | Legacy Database |
| wikipedia-name | MCPA None | Legacy Database |
| LogP | 2.11182 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 200.62099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 200.024021828 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 13 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 49.31980000000002 | RDKit |