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Molecule
2-[2-[4-(Dipropylamino)Phenyl]Diazenyl]Benzoic Acid
CAS: 2641-01-2 · C19H23N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2641-01-2
- Molecular Formula
- C19H23N3O2
- Molecular Mass
- 325.41 g/mol
Identifiers
CAS Registry Number
2641-01-2
SMILES
CCCN(CCC)c1ccc(N=Nc2ccccc2C(=O)O)cc1
InChI Key
LIIDWKDFORMMDQ-UHFFFAOYSA-N
InChI
InChI=1S/C19H23N3O2/c1-3-13-22(14-4-2)16-11-9-15(10-12-16)20-21-18-8-6-5-7-17(18)19(23)24/h5-12H,3-4,13-14H2,1-2H3,(H,23,24)
Names and Synonyms
- 2-[2-[4-(Dipropylamino)Phenyl]Diazenyl]Benzoic Acid Synonym
- Benzoic acid, 2-[2-[4-(dipropylamino)phenyl]diazenyl]- Synonym
- Benzoic acid, o-[[p-(dipropylamino)phenyl]azo]- Synonym
- Benzoic acid, 2-[[4-(dipropylamino)phenyl]azo]- Synonym
- 2-[2-[4-(Dipropylamino)phenyl]diazenyl]benzoic acid Synonym
- Propyl red Synonym
- 2-[4-(Dipropylamino)phenylazo]benzoic acid Synonym
- NSC 7803 Synonym
- 2-((4-(Dipropylamino)phenyl)diazenyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.41 g/mol | CAS Common Chemistry |
| 325.41200000000003 g/mol | RDKit | |
| 325.412 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1N=NC2=CC=C(C=C2)N(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H23N3O2/c1-3-13-22(14-4-2)16-11-9-15(10-12-16)20-21-18-8-6-5-7-17(18)19(23)24/h5-12H,3-4,13-14H2,1-2H3,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=LIIDWKDFORMMDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[2-[4-(Dipropylamino)phenyl]diazenyl]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.26 Ų | RDKit |
| 65.03 Ų | chempirical lib | |
| LogP | 5.426600000000005 | RDKit |
| 5.4266 | RDKit | |
| Molar Refractivity | 96.81430000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 325.179026976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 325.41 g/mol. Edit any field — others recompute live.
