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Coumarin 1
CAS: 91-44-1 | C14H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-44-1
Molecular Formula:
C14H17NO2
Molecular Weight:
231.29499999999996 g/mol
Names and Synonyms:
Coumarin 1
2H-1-Benzopyran-2-one, 7-(diethylamino)-4-methyl-
Coumarin, 7-(diethylamino)-4-methyl-
7-(Diethylamino)-4-methyl-2H-1-benzopyran-2-one
4-Methyl-7-(diethylamino)coumarin
7-(Diethylamino)-4-methylcoumarin
Coumarin 1
Coumarin 460
Calcofluor White RW
Blancophor AW
Blancophor FFG
Uvitex WGS
MDAC
Hiltamine Arctic White SOL
Aclarat 8678
Calcofluor White SD
7D4MC
Hakkol P
Coumarin 47
C 47
DEMC
C 47 (coumarin derivative)
Blankophor SOL
Fluorescent Brightener 140
C.I. 551100
C.I. Fluorescent Brightener 140
Rylux VPA
Tinopal SWN
Uvitex SWN
C.I. Fluorescent Brightener 52
Blancol WNS
Kayaphor WN
Leucophor WS
Leukophor WS
Fluorescent Brightener 52
Whitex WS
Whitefluor B
Neo-Super HR 1
HR 1
NSC 61830
C.I. Fluorescent Brightening Agent 52
Rylux VPA-T
Diethylamino-4-methylcoumarin
NF-MC
Optiblanc SPL 10
7-(Diethylamino)-4-methyl-2H-chromen-2-one
Calcofluor RW
Brightener SWN
7-Diethylamino-4-methylbenzopyran-2-one
Identifiers:
SMILES:
CCN(CC)c1ccc2c(C)cc(=O)oc2c1
InChI:
InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 231.29 g/mol | Legacy Database |
| cas-canonical-smile | O=C1OC=2C=C(C=CC2C(=C1)C)N(CC)CC None | Legacy Database |
| cas-inchi | InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AFYCEAFSNDLKSX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 89 °C None | Legacy Database |
| cas-name | Coumarin 1 None | Legacy Database |
| LogP | 2.9476200000000015 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 231.29499999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 231.125928784 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 17 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 33.45 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 70.78200000000002 | RDKit |
