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Molecule
Fenobucarb
CAS: 3766-81-2 · C12H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3766-81-2
- Molecular Formula
- C12H17NO2
- Molecular Mass
- 207.27 g/mol
Identifiers
CAS Registry Number
3766-81-2
SMILES
CCC(C)c1ccccc1OC(O)=NC
InChI Key
DIRFUJHNVNOBMY-UHFFFAOYSA-N
InChI
InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)
Names and Synonyms
- Fenobucarb Synonym
- Phenol, 2-(1-methylpropyl)-, 1-(N-methylcarbamate) Synonym
- Carbamic acid, methyl-, o-sec-butylphenyl ester Synonym
- Phenol, 2-(1-methylpropyl)-, methylcarbamate Synonym
- Phenol, o-sec-butyl-, methylcarbamate Synonym
- BAY 41637 Synonym
- 2-sec-Butylphenyl N-methylcarbamate Synonym
- o-sec-Butylphenyl N-methylcarbamate Synonym
- 2-(1-Methylpropyl)phenyl methylcarbamate Synonym
- o-sec-Butylphenol methylcarbamate Synonym
- BPMC Synonym
- BASSA Synonym
- Barizon Synonym
- Baycarb Synonym
- Fenobucarb Synonym
- Osbac Synonym
- 2-sec-Butylphenol methylcarbamate Synonym
- 2-sec-Butylphenyl methylcarbamate Synonym
- Baktop MC Synonym
- Fenocarb Synonym
- Bipvin Synonym
- Vocktop MC Synonym
- Zhongdingwei Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.27 g/mol | CAS Common Chemistry |
| 207.27299999999997 g/mol | RDKit | |
| 207.273 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fenobucarb | CAS Common Chemistry |
| Boiling Point | 112.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC=CC1C(C)CC)NC | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DIRFUJHNVNOBMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31.5 °C | CAS Common Chemistry |
| Name | Fenobucarb | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82 Ų | RDKit |
| LogP | 3.122700000000001 | RDKit |
| 3.1227 | RDKit | |
| Molar Refractivity | 61.76380000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 207.125928784 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.
External Resources
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MW = 207.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17NO2.
