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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
SAN 75
Chipton
MCPA (herbicide)
CMPA
MCP (herbicide)
MCPA (acid)
NSC 2351
Agritox
Agritox 50
Mecaphar
Rhonox
Hormoneste
2M2Kh
Metaxon
2M-4Ch
Okultin M
Netazol
Hedarex M
Hedapur M 52
Emcepan
Dicopur M
B-Selektonon M
Anicon M
Anicon kombi
2,4-MCPA
[(4-Chloro-o-tolyl)oxy]acetic acid
MCPA
2M4Kh
Hedonal M
Agroxon
Mephanac
(2-Methyl-4-chlorophenoxy)acetic acid
Methoxone
Leuna M
Herbicide M
(4-Chloro-2-methylphenoxy)acetic acid
Agroxone
2-(4-Chloro-2-methylphenoxy)acetic acid
Acetic acid, (4-chloro-o-toloxy)-
Acetic acid, (4-chloro-2-methylphenoxy)-
Acetic acid, [(4-chloro-o-tolyl)oxy]-
Acetic acid, 2-(4-chloro-2-methylphenoxy)-
MCP
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.11182 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 49.31980000000002 | RDKit |
