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Molecule
2-[4-(Dibutylamino)-2-Hydroxybenzoyl]Benzoic Acid
CAS: 54574-82-2 · C22H27NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54574-82-2
- Molecular Formula
- C22H27NO4
- Molecular Mass
- 369.46 g/mol
Identifiers
CAS Registry Number
54574-82-2
SMILES
CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1
InChI Key
QPNFUBAIQZJEPO-UHFFFAOYSA-N
InChI
InChI=1S/C22H27NO4/c1-3-5-13-23(14-6-4-2)16-11-12-19(20(24)15-16)21(25)17-9-7-8-10-18(17)22(26)27/h7-12,15,24H,3-6,13-14H2,1-2H3,(H,26,27)
Names and Synonyms
- 2-[4-(Dibutylamino)-2-Hydroxybenzoyl]Benzoic Acid Systematic Name
- Benzoic acid, 2-[4-(dibutylamino)-2-hydroxybenzoyl]- Synonym
- 2-[4-(Dibutylamino)-2-hydroxybenzoyl]benzoic acid Synonym
- 2-(2-Hydroxy-4-dibutylaminobenzoyl)benzoic acid Synonym
- 4-(dibutylamino)-2-hydroxy-2′-carboxybenzophenone Synonym
- F 8 (dye) Synonym
- F 8 Synonym
- 4-N,N-Dibutylamino-2-hydroxy-2′-carboxybenzophenone Synonym
- 4′-(Dibutylamino)-2′-hydroxybenzophenone-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.46 g/mol | CAS Common Chemistry |
| 369.46100000000007 g/mol | RDKit | |
| 369.461 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)C2=CC=C(C=C2O)N(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H27NO4/c1-3-5-13-23(14-6-4-2)16-11-12-19(20(24)15-16)21(25)17-9-7-8-10-18(17)22(26)27/h7-12,15,24H,3-6,13-14H2,1-2H3,(H,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=QPNFUBAIQZJEPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[4-(Dibutylamino)-2-hydroxybenzoyl]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.84 Ų | RDKit |
| 77.61 Ų | chempirical lib | |
| LogP | 4.728000000000005 | RDKit |
| 4.728 | RDKit | |
| Molar Refractivity | 106.96960000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 369.19400834399994 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 |
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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.
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MW = 369.46 g/mol. Edit any field — others recompute live.
