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2-[4-(Diethylamino)-2-Hydroxybenzoyl]Benzoic Acid
CAS: 5809-23-4 | C18H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5809-23-4
Molecular Formula:
C18H19NO4
Molecular Mass:
313.35 g/mol
Names and Synonyms:
2-[4-(Diethylamino)-2-Hydroxybenzoyl]Benzoic Acid
Benzoic acid, 2-[4-(diethylamino)-2-hydroxybenzoyl]-
Benzoic acid, o-[4-(diethylamino)salicyloyl]-
2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid
o-[2-Hydroxy-4-(diethylamino)benzoyl]benzoic acid
2′-Carboxy-4-(diethylamino)-2-hydroxybenzophenone
4-(Diethylamino)-2-hydroxy-2′-carboxybenzophenone
o-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid
1-(2-Carboxybenzoyl)-4-(diethylamino)-2-hydroxybenzene
2-[2-Hydroxy-4-(diethylamino)benzoyl]benzoic acid
4-(2-Carboxybenzoyl)-N,N-diethyl-3-hydroxyaniline
2-Hydroxy-4-(diethylamino)-2′-carboxybenzophenone
4-N,N-Diethylamino-2-hydroxy-2′-carboxybenzophenone
NSC 625797
2-Carboxyl-4′-diethylamino-2′-hydroxybenzophenone
2-(4-N,N-Diethylamino-2-hydroxybenzoyl)-benzoic acid
Identifiers:
SMILES:
CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1
InChI:
InChI=1S/C18H19NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)
Key Properties
Melting Point
205-207 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.35 g/mol | CAS Common Chemistry |
| 313.353 g/mol | RDKit | |
| 313.131408088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)C2=CC=C(C=C2O)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=FQNKTJPBXAZUGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-207 °C | CAS Common Chemistry |
| Name | 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.84 Ų | RDKit |
| LogP | 3.167600000000001 | RDKit |
| Molar Refractivity | 88.50160000000004 | RDKit |
