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Molecule
Isophthalic Acid
CAS: 121-91-5 · C8H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 121-91-5
- Molecular Formula
- C8H6O4
- Molecular Mass
- 166.13 g/mol
Identifiers
CAS Registry Number
121-91-5
SMILES
O=C(O)c1cccc(C(=O)O)c1
InChI Key
QQVIHTHCMHWDBS-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Names and Synonyms
- Isophthalic Acid Synonym
- 1,3-Benzenedicarboxylic acid Synonym
- Isophthalic acid Synonym
- m-Benzenedicarboxylic acid Synonym
- m-Phthalic acid Synonym
- m-Dicarboxybenzene Synonym
- m-Carboxybenzoic acid Synonym
- Isoterephthalic acid Synonym
- m-Phthalic acid Synonym
- 3-Carboxybenzoic acid Synonym
- NSC 15310 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 | 1.51 g/cm³ | CAS Common Chemistry |
| 1.507 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isophthalic_acid | CAS Common Chemistry |
| Boiling Point | 100 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QQVIHTHCMHWDBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 347 °C | CAS Common Chemistry |
| Name | Isophthalic 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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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
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 = 1.510 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O4.
