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Molecule
Sodium P-Aminobenzoate
CAS: 555-06-6 · C7H7NNaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 555-06-6
- Molecular Formula
- C7H7NNaO2
- Molecular Mass
- 160.13 g/mol
Identifiers
CAS Registry Number
555-06-6
SMILES
Nc1ccc(C(=O)O)cc1.[Na]
InChI Key
XTXHHNGLSNTVDF-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,8H2,(H,9,10);
Names and Synonyms
- Sodium P-Aminobenzoate Common Name
- Benzoic acid, 4-amino-, sodium salt (1:1) Synonym
- Benzoic acid, p-amino-, monosodium salt Synonym
- Benzoic acid, 4-amino-, monosodium salt Synonym
- Benzoic acid, p-amino-, sodium salt Synonym
- Sodium p-aminobenzoate Synonym
- Sodium 4-aminobenzoate Synonym
- Antergyl Synonym
- Pabavit Synonym
- p-Aminobenzoic acid sodium salt Synonym
- Aminobenzoate sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.13 g/mol | CAS Common Chemistry |
| 160.12800000000001 g/mol | RDKit | |
| 160.128 g/mol | RDKit | |
| 161.136 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,8H2,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=XTXHHNGLSNTVDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium p-aminobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.5862 | RDKit |
| 0.54 | chempirical lib | |
| Molar Refractivity | 43.5677 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 160.037447744 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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MW = 160.13 g/mol. Edit any field — others recompute live.
