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Molecule
NSC 263489
CAS: 17804-35-2 · C14H18N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17804-35-2
- Molecular Formula
- C14H18N4O3
- Molecular Mass
- 290.32 g/mol
Identifiers
CAS Registry Number
17804-35-2
SMILES
CCCCN=C(O)n1c(N=C(O)OC)nc2ccccc21
InChI Key
RIOXQFHNBCKOKP-UHFFFAOYSA-N
InChI
InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)
Names and Synonyms
- NSC 263489 Synonym
- Marvel Synonym
- Safomyl Synonym
- Benomil Synonym
- Zetamil Synonym
- Benomyl Synonym
- Carbamic acid, N-[1-[(butylamino)carbonyl]-1H-benzimidazol-2-yl]-, methyl ester Synonym
- Benomyl Synonym
- Benlate 50W Synonym
- BBC Synonym
- Benlate Synonym
- Du Pont 1991 Synonym
- Benlate 50 Synonym
- Fundazol Synonym
- NS 02 (fungicide) Synonym
- MBC Synonym
- Uzgen Synonym
- Tersan 1991 Synonym
- BC 6597 Synonym
- Fungochrom Synonym
- Agrocit Synonym
- NS 02 Synonym
- Benomyl-Imex Synonym
- Fundazol 50WP Synonym
- Kribenomyl Synonym
- Benlate WP Synonym
- Benlate 50WP Synonym
- Benfungin Synonym
- Benfungin WP Synonym
- Minelate 50WG Synonym
- 2-Benzimidazolecarbamic acid, 1-(butylcarbamoyl)-, methyl ester Synonym
- Carbamic acid, [1-[(butylamino)carbonyl]-1H-benzimidazol-2-yl]-, methyl ester Synonym
- Fungicide D-1991 Synonym
- Methyl 1-(butylcarbamoyl)-2-benzimidazolecarbamate Synonym
- Methyl 1-(butylcarbamoyl)-2-benzimidazolylcarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.32 g/mol | CAS Common Chemistry |
| 290.323 g/mol | RDKit | |
| 291.331 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benomyl | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)NC1=NC=2C=CC=CC2N1C(=O)NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20) | CAS Common Chemistry |
| InChI Key | InChIKey=RIOXQFHNBCKOKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C (decomp) | CAS Common Chemistry |
| Name | Benomyl | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.23 Ų | RDKit |
| 98.77 Ų | chempirical lib | |
| LogP | 2.790400000000001 | RDKit |
| 2.7904 | RDKit | |
| Molar Refractivity | 81.70260000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| Exact Mass | 290.13789043599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 290.32 g/mol. Edit any field — others recompute live.
