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Molecule
(3-Methylphenyl)Acetic Acid
CAS: 621-36-3 · C9H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-36-3
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
621-36-3
SMILES
Cc1cccc(CC(=O)O)c1
InChI Key
GJMPSRSMBJLKKB-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Names and Synonyms
- (3-Methylphenyl)Acetic Acid Synonym
- Benzeneacetic acid, 3-methyl- Synonym
- 2-(3-Methylphenyl)acetic acid Synonym
- m-Methylbenzeneacetic acid Synonym
- 2-(m-Tolyl)acetic acid Synonym
- Acetic acid, m-tolyl- Synonym
- 3-Methylbenzeneacetic acid Synonym
- (3-Methylphenyl)acetic acid Synonym
- m-Tolylacetic acid Synonym
- m-Methylphenylacetic acid Synonym
- 3-Tolylacetic acid Synonym
- NSC 76090 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.17700000000002 g/mol | RDKit | |
| 150.177 g/mol | RDKit | |
| Boiling Point | 120-123 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC=1C=CC=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GJMPSRSMBJLKKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | (3-Methylphenyl)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.62212 | RDKit |
| 1.6221 | RDKit | |
| 1.56 | chempirical lib | |
| Molar Refractivity | 42.51880000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 150.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
