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Molecule
Phenylmalonic Acid
CAS: 2613-89-0 · C9H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2613-89-0
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
2613-89-0
SMILES
O=C(O)C(C(=O)O)c1ccccc1
InChI Key
WWYDYZMNFQIYPT-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
Names and Synonyms
- Phenylmalonic Acid Synonym
- Propanedioic acid, 2-phenyl- Synonym
- Toluene-α,α-dicarboxylic acid Synonym
- 2-Phenylmalonic acid Synonym
- α-Carboxyphenylacetic acid Synonym
- α-Phenylmalonic acid Synonym
- NSC 27164 Synonym
- NSC 41697 Synonym
- Malonic acid, phenyl- Synonym
- Propanedioic acid, phenyl- Synonym
- 2-Phenylpropanedioic acid Synonym
- Phenylmalonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.15900000000002 g/mol | RDKit | |
| 180.159 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C(=O)O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=WWYDYZMNFQIYPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191 °C | CAS Common Chemistry |
| Name | Phenylmalonic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.9394000000000001 | RDKit |
| 0.9394 | RDKit | |
| Molar Refractivity | 44.45460000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 180.042258736 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.
External Resources
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MW = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
