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Methyl 4-Fluoro-3-Nitrobenzoate
CAS: 329-59-9 | C8H6FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
329-59-9
Molecular Formula:
C8H6FNO4
Molecular Mass:
199.14 g/mol
Names and Synonyms:
Methyl 4-Fluoro-3-Nitrobenzoate
Benzoic acid, 4-fluoro-3-nitro-, methyl ester
Methyl 4-fluoro-3-nitrobenzoate
4-Fluoro-3-nitrobenzoic acid methyl ester
3-Nitro-4-fluorobenzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChI:
InChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
Key Properties
Boiling Point
116-119 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
55-58 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.14 g/mol | CAS Common Chemistry |
| 199.13699999999997 g/mol | RDKit | |
| 199.028085892 g/mol | RDKit | |
| Boiling Point | 116-119 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=C(F)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CNJJSTPBUHAEFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55-58 °C | CAS Common Chemistry |
| Name | Methyl 4-fluoro-3-nitrobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| LogP | 1.5205 | RDKit |
| Molar Refractivity | 44.393900000000016 | RDKit |
