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Molecule
P-Toluic Acid
CAS: 99-94-5 · C8H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-94-5
- Molecular Formula
- C8H8O2
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
99-94-5
SMILES
Cc1ccc(C(=O)O)cc1
InChI Key
LPNBBFKOUUSUDB-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
Names and Synonyms
- P-Toluic Acid Common Name
- Benzoic acid, 4-methyl- Synonym
- p-Toluic acid Synonym
- 4-Methylbenzoic acid Synonym
- Crithminic acid Synonym
- p-Methylbenzoic acid Synonym
- p-Carboxytoluene Synonym
- p-Tolylcarboxylic acid Synonym
- p-Toluylic acid Synonym
- NSC 2215 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.251 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/P-Toluic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LPNBBFKOUUSUDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179.6 °C | CAS Common Chemistry |
| Name | p-Toluic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.69322 | RDKit |
| 1.6932 | RDKit | |
| Molar Refractivity | 38.13830000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 136.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 136.15 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2.
