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Molecule
Bendazac
CAS: 20187-55-7 · C16H14N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20187-55-7
- Molecular Formula
- C16H14N2O3
- Molecular Mass
- 282.30 g/mol
Identifiers
CAS Registry Number
20187-55-7
SMILES
O=C(O)COc1nn(Cc2ccccc2)c2ccccc12
InChI Key
BYFMCKSPFYVMOU-UHFFFAOYSA-N
InChI
InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
Names and Synonyms
- Bendazac Common Name
- Acetic acid, 2-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]- Synonym
- Acetic acid, [(1-benzyl-1H-indazol-3-yl)oxy]- Synonym
- Acetic acid, [[1-(phenylmethyl)-1H-indazol-3-yl]oxy]- Synonym
- 2-[[1-(Phenylmethyl)-1H-indazol-3-yl]oxy]acetic acid Synonym
- Bendazac Synonym
- 1-Benzylindazole-3-oxyacetic acid Synonym
- AF 983 Synonym
- (1-Benzyl-3-indazolyl)oxyacetic acid Synonym
- Zildazac Synonym
- Bindazac Synonym
- Zildasac Synonym
- Dogalina Synonym
- Bendazolic acid Synonym
- 2-(1-Benzyl-1H-indazol-3-yloxy)acetic Acid Synonym
- 2-(1-Benzylindazol-3-yl)oxyacetic acid Synonym
- 2-((1-Benzyl-1H-indazol-3-yl)oxy)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.30 g/mol | CAS Common Chemistry |
| 282.29900000000004 g/mol | RDKit | |
| 282.299 g/mol | RDKit | |
| 283.307 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)COC1=NN(C=2C=CC=CC12)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=BYFMCKSPFYVMOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | Bendazac | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 64.35 Ų | RDKit |
| LogP | 2.548 | RDKit |
| Molar Refractivity | 78.40780000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 282.10044230799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 = 282.30 g/mol. Edit any field — others recompute live.
