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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
Names and Synonyms:
Isophthalic Acid
1,3-Benzenedicarboxylic acid
Isophthalic acid
m-Benzenedicarboxylic acid
m-Phthalic acid
m-Dicarboxybenzene
m-Carboxybenzoic acid
Isoterephthalic acid
m-Phthalic acid
3-Carboxybenzoic acid
NSC 15310
Identifiers:
SMILES:
O=C(O)c1cccc(C(=O)O)c1
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)
Key Properties
Boiling Point
100 °C
CAS Common Chemistry
Melting Point
347 °C
CAS Common Chemistry
Density
1.51 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.13 g/mol | CAS Common Chemistry |
| 166.13199999999998 g/mol | RDKit | |
| 166.026608672 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.507 g/cm3 @ Temp: 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 | RDKit |
