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Molecule
2-(4′-Hydroxyphenylazo)Benzoic Acid
CAS: 1634-82-8 · C13H10N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1634-82-8
- Molecular Formula
- C13H10N2O3
- Molecular Mass
- 242.23 g/mol
Identifiers
CAS Registry Number
1634-82-8
SMILES
O=C(O)c1ccccc1N=Nc1ccc(O)cc1
InChI Key
DWQOTEPNRWVUDA-UHFFFAOYSA-N
InChI
InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)
Names and Synonyms
- 2-(4′-Hydroxyphenylazo)Benzoic Acid Systematic Name
- Benzoic acid, 2-[2-(4-hydroxyphenyl)diazenyl]- Synonym
- Benzoic acid, o-[(p-hydroxyphenyl)azo]- Synonym
- Benzoic acid, 2-[(4-hydroxyphenyl)azo]- Synonym
- 2-[2-(4-Hydroxyphenyl)diazenyl]benzoic acid Synonym
- 2-(4′-Hydroxyphenylazo)benzoic acid Synonym
- o-(p-Hydroxyphenylazo)benzoic acid Synonym
- 2-[(4-Hydroxyphenyl)azo]benzoic acid Synonym
- 2-(4-Hydroxybenzeneazo)benzoic acid Synonym
- HABA Synonym
- HABA (dye) Synonym
- 4′-Hydroxyazobenzene-2-carboxylic acid Synonym
- 2-(4′-Hydroxybenzeneazo)benzoic acid Synonym
- 4-(2′-Carboxyphenylazo)phenol Synonym
- NSC 77376 Synonym
- 4-Hydroxyazobenzene-2′-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.23 g/mol | CAS Common Chemistry |
| 242.23399999999998 g/mol | RDKit | |
| 242.234 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1N=NC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=DWQOTEPNRWVUDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-207 °C | CAS Common Chemistry |
| Name | 2-(4′-Hydroxyphenylazo)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.25 Ų | RDKit |
| LogP | 3.5058000000000016 | RDKit |
| 3.5058 | RDKit | |
| Molar Refractivity | 65.68410000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 242.06914218 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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MW = 242.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10N2O3.
