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Molecule
Carbofuran
CAS: 1563-66-2 · C12H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1563-66-2
- Molecular Formula
- C12H15NO3
- Molecular Mass
- 221.26 g/mol
Identifiers
CAS Registry Number
1563-66-2
SMILES
CN=C(O)Oc1cccc2c1OC(C)(C)C2
InChI Key
DUEPRVBVGDRKAG-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)
Names and Synonyms
- Carbofuran Synonym
- 7-Benzofuranol, 2,3-dihydro-2,2-dimethyl-, 7-(N-methylcarbamate) Synonym
- Carbamic acid, methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester Synonym
- 7-Benzofuranol, 2,3-dihydro-2,2-dimethyl-, methylcarbamate Synonym
- NIA 10242 Synonym
- 2,3-Dihydro-2,2-dimethyl-7-benzofuranyl methylcarbamate Synonym
- Furadan Synonym
- Niagara 10242 Synonym
- Carbofuran Synonym
- 2,3-Dihydro-2,2-dimethyl-7-benzofuranyl N-methylcarbamate Synonym
- BAY 70143 Synonym
- OMS 864 Synonym
- 2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamate Synonym
- Curaterr Synonym
- 2,2-Dimethyl-7-coumaranyl N-methylcarbamate Synonym
- Furadan 3G Synonym
- Chinufur Synonym
- Furadan 75WP Synonym
- Furadan 4F Synonym
- Furadan SP 50 Synonym
- Yaltox Synonym
- Diafuran Synonym
- Diafuran 5G Synonym
- Curaterr 5 Synonym
- Terafuran Synonym
- Sunfuran Synonym
- Adifur Synonym
- NSC 167822 Synonym
- Furadan 350S Synonym
- Furadan F Synonym
- Furadan G Synonym
- Brifer Synonym
- 2,3-Dihydro-2,2-dimethyl-7-benzofuranol methylcarbamate Synonym
- Furadan 350SC Synonym
- 2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate Synonym
- 396carbofuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.26 g/mol | CAS Common Chemistry |
| 221.25599999999994 g/mol | RDKit | |
| 221.256 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.180 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carbofuran | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=CC=CC2=C1OC(C)(C)C2)NC | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DUEPRVBVGDRKAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C | CAS Common Chemistry |
| Name | Carbofuran | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.05000000000001 Ų | RDKit |
| 51.05 Ų | RDKit | |
| LogP | 2.3227 | RDKit |
| Molar Refractivity | 61.46880000000004 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 221.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 221.26 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO3.
