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Terephthalic Acid
CAS: 100-21-0 | C8H6O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
100-21-0
Molecular Formula:
C8H6O4
Molecular Mass:
166.13 g/mol
Names and Synonyms:
Terephthalic Acid
1,4-Benzenedicarboxylic acid
Terephthalic acid
p-Benzenedicarboxylic acid
p-Phthalic acid
WR 16262
p-Dicarboxybenzene
p-Carboxybenzoic acid
TPA
1,4-Dicarboxybenzene
4-Carboxybenzoic acid
NSC 36973
TA 33LP
QTA
Amoco TA 33
S-LOP
TPA (terephthalic acid)
PTM 6633
Identifiers:
SMILES:
O=C(O)c1ccc(C(=O)O)cc1
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)
Key Properties
Melting Point
402 °C (sublm)
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 |
| 166.132 g/mol | RDKit | |
| 166.026608672 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 | RDKit |
