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Molecule
Terephthalic Acid
CAS: 100-21-0 · C8H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-21-0
- Molecular Formula
- C8H6O4
- Molecular Mass
- 166.13 g/mol
Identifiers
CAS Registry Number
100-21-0
SMILES
O=C(O)c1ccc(C(=O)O)cc1
InChI Key
KKEYFWRCBNTPAC-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Names and Synonyms
- Terephthalic Acid Common Name
- 1,4-Benzenedicarboxylic acid Synonym
- Terephthalic acid Synonym
- p-Benzenedicarboxylic acid Synonym
- p-Phthalic acid Synonym
- WR 16262 Synonym
- p-Dicarboxybenzene Synonym
- p-Carboxybenzoic acid Synonym
- TPA Synonym
- 1,4-Dicarboxybenzene Synonym
- 4-Carboxybenzoic acid Synonym
- NSC 36973 Synonym
- TA 33LP Synonym
- QTA Synonym
- Amoco TA 33 Synonym
- S-LOP Synonym
- TPA (terephthalic acid) Synonym
- PTM 6633 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.13 g/mol | CAS Common Chemistry |
| 166.132 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.51 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Terephthalic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 402 °C (sublm) | CAS Common Chemistry |
| Name | Terephthalic 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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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Quick conversion
MW = 166.13 g/mol; density = 1.510 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O4.
