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Molecule
(+)-Methoxyphenylacetic Acid
CAS: 26164-26-1 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26164-26-1
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
26164-26-1
SMILES
CO[C@H](C(=O)O)c1ccccc1
InChI Key
DIWVBIXQCNRCFE-QMMMGPOBSA-N
InChI
InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)/t8-/m0/s1
Names and Synonyms
- (+)-Methoxyphenylacetic Acid Synonym
- (S)-α-Methoxybenzeneethanoic acid Synonym
- (S)-(+)-Methoxyphenylacetic acid Synonym
- Benzeneacetic acid, α-methoxy-, (αS)- Synonym
- Acetic acid, methoxyphenyl-, (S)- Synonym
- Benzeneacetic acid, α-methoxy-, (S)- Synonym
- (αS)-α-Methoxybenzeneacetic acid Synonym
- (S)-O-Methylmandelic acid Synonym
- (S)-Methoxyphenylacetic acid Synonym
- (S)-α-Methoxyphenylacetic acid Synonym
- (S)-2-Methoxy-2-phenylacetic acid Synonym
- (2S)-O-Methylmandelic acid Synonym
- (S)-(+)-O-Methylmandelic acid Synonym
- L-α-Methoxyphenylacetic acid Synonym
- (+)-2-Methoxyphenylacetic acid Synonym
- (S)-α-Methoxy-α-phenylacetic acid Synonym
- (+)-α-Methoxyphenylacetic acid Synonym
- (S)-(+)-α-Methoxyphenylacetic acid Synonym
- (S)-(+)-2-Methoxy-2-phenylacetic acid Synonym
- (S)-α-Methoxybenzeneacetic acid Synonym
- (+)-Methoxyphenylacetic acid Synonym
- (+)-2-Methoxy-2-phenylacetic acid Synonym
- (S)-2-Methoxy-2-(phenyl)ethanoic acid Synonym
- (S)-2-Methoxyphenylacetic acid Synonym
- (2S)-Methoxy(phenyl)ethanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DIWVBIXQCNRCFE-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 65-66 °C | CAS Common Chemistry |
| Name | (+)-Methoxyphenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.4587 | RDKit |
| Molar Refractivity | 43.827800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
