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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
Synonym
2H-1-Benzopyran-2-one, 7-(diethylamino)-4-methyl-
Synonym
Coumarin, 7-(diethylamino)-4-methyl-
Synonym
7-(Diethylamino)-4-methyl-2H-1-benzopyran-2-one
Synonym
4-Methyl-7-(diethylamino)coumarin
Synonym
7-(Diethylamino)-4-methylcoumarin
Synonym
Coumarin 1
Synonym
Coumarin 460
Synonym
Calcofluor White RW
Synonym
Blancophor AW
Synonym
Blancophor FFG
Synonym
Uvitex WGS
Synonym
MDAC
Synonym
Hiltamine Arctic White SOL
Synonym
Aclarat 8678
Synonym
Calcofluor White SD
Synonym
7D4MC
Synonym
Hakkol P
Synonym
Coumarin 47
Synonym
C 47
Synonym
DEMC
Synonym
C 47 (coumarin derivative)
Synonym
Blankophor SOL
Synonym
Fluorescent Brightener 140
Synonym
C.I. 551100
Synonym
C.I. Fluorescent Brightener 140
Synonym
Rylux VPA
Synonym
Tinopal SWN
Synonym
Uvitex SWN
Synonym
C.I. Fluorescent Brightener 52
Synonym
Blancol WNS
Synonym
Kayaphor WN
Synonym
Leucophor WS
Synonym
Leukophor WS
Synonym
Fluorescent Brightener 52
Synonym
Whitex WS
Synonym
Whitefluor B
Synonym
Neo-Super HR 1
Synonym
HR 1
Synonym
NSC 61830
Synonym
C.I. Fluorescent Brightening Agent 52
Synonym
Rylux VPA-T
Synonym
Diethylamino-4-methylcoumarin
Synonym
NF-MC
Synonym
Optiblanc SPL 10
Synonym
7-(Diethylamino)-4-methyl-2H-chromen-2-one
Synonym
Calcofluor RW
Synonym
Brightener SWN
Synonym
7-Diethylamino-4-methylbenzopyran-2-one
Synonym
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.9476200000000015 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 70.78200000000002 | RDKit |