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Molecule
Phthalic Acid
CAS: 88-99-3 · C8H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 88-99-3
- Molecular Formula
- C8H6O4
- Molecular Mass
- 166.13 g/mol
Identifiers
CAS Registry Number
88-99-3
SMILES
O=C(O)c1ccccc1C(=O)O
InChI Key
XNGIFLGASWRNHJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Names and Synonyms
- Phthalic Acid Common Name
- 1,2-Benzenedicarboxylic acid Synonym
- Phthalic acid Synonym
- o-Benzenedicarboxylic acid Synonym
- o-Dicarboxybenzene Synonym
- Sunftal 20 Synonym
- o-Carboxybenzoic acid Synonym
- M 2 Synonym
- NSC 5348 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.13 g/mol | CAS Common Chemistry |
| 166.13199999999998 g/mol | RDKit | |
| 166.132 g/mol | RDKit | |
| Density | 1.59 g/cm³ | CAS Common Chemistry |
| 1.593 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phthalic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191 °C (decomp) | CAS Common Chemistry |
| Name | Phthalic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.083 | RDKit |
| Molar Refractivity | 40.360600000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 166.026608672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 166.13 g/mol; density = 1.590 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O4.
