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Molecule
Coumarin 1
CAS: 91-44-1 · C14H17NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-44-1
- Molecular Formula
- C14H17NO2
- Molecular Mass
- 231.29 g/mol
Identifiers
CAS Registry Number
91-44-1
SMILES
CCN(CC)c1ccc2c(C)cc(=O)oc2c1
InChI Key
AFYCEAFSNDLKSX-UHFFFAOYSA-N
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
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.29 g/mol | CAS Common Chemistry |
| 231.29499999999996 g/mol | RDKit | |
| 231.295 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(C=CC2C(=C1)C)N(CC)CC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=AFYCEAFSNDLKSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | Coumarin 1 | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.45 Ų | RDKit |
| LogP | 2.9476200000000015 | RDKit |
| 2.9476 | RDKit | |
| Molar Refractivity | 70.78200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 231.125928784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 231.29 g/mol. Edit any field — others recompute live.
