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Molecule
Bifenazate
CAS: 149877-41-8 · C17H20N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 149877-41-8
- Molecular Formula
- C17H20N2O3
- Molecular Mass
- 300.36 g/mol
Identifiers
CAS Registry Number
149877-41-8
SMILES
COc1ccc(-c2ccccc2)cc1NN=C(O)OC(C)C
InChI Key
VHLKTXFWDRXILV-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)
Names and Synonyms
- Bifenazate Common Name
- Hydrazinecarboxylic acid, 2-(4-methoxy[1,1′-biphenyl]-3-yl)-, 1-methylethyl ester Synonym
- 1-Methylethyl 2-(4-methoxy[1,1′-biphenyl]-3-yl)-hydrazinecarboxylate Synonym
- Isopropyl 3-(4-methoxy-3-biphenylyl)carbazate Synonym
- D 2341 Synonym
- Bifenazate Synonym
- Floramite Synonym
- Acramite Synonym
- Lianbenjingzhi Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.36 g/mol | CAS Common Chemistry |
| 300.35800000000006 g/mol | RDKit | |
| 300.358 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.31 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC(C)C)NNC=1C=C(C=CC1OC)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=VHLKTXFWDRXILV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-124 °C | CAS Common Chemistry |
| Name | Bifenazate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| LogP | 4.028100000000002 | RDKit |
| 4.0281 | RDKit | |
| Molar Refractivity | 88.33750000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 300.1473925 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 300.36 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
