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Cas Database |
| Name |
3-Fluoro-4-Nitrophenol |
EINECS | 206-895-6 |
| CAS No. | 394-41-2 | Density | 1.512 g/cm3 |
| PSA | 66.05000 | LogP | 1.96270 |
| Solubility | N/A | Melting Point |
93-95 °C(lit.) |
| Formula | C6H4FNO3 | Boiling Point | 323.565 °C at 760 mmHg |
| Molecular Weight | 157.101 | Flash Point | 149.487 °C |
| Transport Information | N/A | Appearance | light yellow to beige powder |
| Safety | 26-36/37/39 | Risk Codes | 20/21/22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi, Xn
|
| Synonyms |
2-Fluoro-4-hydroxy-1-nitrobenzene;4-Nitro-3-fluorophenol; |
Article Data | 11 |
3-Fluoro-4-Nitrophenol Synthetic route
- 372-20-3
3-fluorophenol
A
- 446-36-6
5-fluoro-2-nitrophenol
B
- 385-01-3
2-nitro-3-fluorophenol
C
- 394-41-2
3-fluoro-4-nitrophenol
| Conditions | Yield |
|---|---|
| With nitric acid; acetic acid at 15 - 26℃; for 1.5 - 2h; Product distribution / selectivity; | A n/a B n/a C 27% |
| Conditions | Yield |
|---|---|
| With sodium nitrate; sulfuric acid |
| Conditions | Yield |
|---|---|
| With sodium nitrate; sulfuric acid | |
| With ferric nitrate In tetrahydrofuran at 42℃; | |
| With nitric acid In water at 8 - 10℃; for 0.5h; Time; Cooling with ice; |
- 872618-18-3
3-fluoro-4-nitrophenyl 2-acetamido-2-deoxy-β-D-glucopyranoside
- 394-41-2
3-fluoro-4-nitrophenol
| Conditions | Yield |
|---|---|
| With human recombinant O-GlcNAcase, wild type In dimethyl sulfoxide at 37℃; Kinetics; aq. phosphate buffer; Enzymatic reaction; |
- 1160363-27-8
3-fluoro-4-nitrophenyl 2-deoxy-2-difluoroacetamido-β-D-glucopyranoside
- 394-41-2
3-fluoro-4-nitrophenol
| Conditions | Yield |
|---|---|
| With human recombinant O-GlcNAcase, wild type In dimethyl sulfoxide at 37℃; Kinetics; aq. phosphate buffer; Enzymatic reaction; |
- 1160363-28-9
3-fluoro-4-nitrophenyl 2-deoxy-2-trifluoroacetamido-β-D-glucopyranoside
- 394-41-2
3-fluoro-4-nitrophenol
| Conditions | Yield |
|---|---|
| With human recombinant O-GlcNAcase, wild type In dimethyl sulfoxide at 37℃; Kinetics; aq. phosphate buffer; Enzymatic reaction; |
- 1200828-97-2
C17H23FN2O8
- 394-41-2
3-fluoro-4-nitrophenol
| Conditions | Yield |
|---|---|
| With human recombinant O-GlcNAcase, wild type In dimethyl sulfoxide at 37℃; Kinetics; aq. phosphate buffer; Enzymatic reaction; |
- 1160363-26-7
3-fluoro-4-nitrophenyl-2-deoxy-2-fluoroacetamido-β-D-glucopyranoside
- 394-41-2
3-fluoro-4-nitrophenol
| Conditions | Yield |
|---|---|
| With human recombinant O-GlcNAcase, wild type In dimethyl sulfoxide at 37℃; Kinetics; aq. phosphate buffer; Enzymatic reaction; |
- 394-41-2
3-fluoro-4-nitrophenol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: copper(II) sulfate; sulfuric acid; water / 100 °C 2: nitric acid / water / 0.5 h / 8 - 10 °C / Cooling with ice View Scheme |
3-Fluoro-4-Nitrophenol Specification
The 3-Fluoro-4-Nitrophenol, with its CAS registry number 394-41-2, is a kind of light yellow to beige powder. And it is usually applied as the intermediate of pesticide, pharmaceutics and dyes, with its product categories including blocks; FluoroCompounds; NitroCompounds; Aromatic Phenols; Phenol&Thiophenol&Mercaptan; Organic Building Blocks; Oxygen Compounds; Phenols.
The characteristics of this chemical are as below: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.921; (4)ACD/LogD (pH 7.4): 0.952; (5)ACD/BCF (pH 5.5): 16.525; (6)ACD/BCF (pH 7.4): 1.775; (7)ACD/KOC (pH 5.5): 250.98; (8)ACD/KOC (pH 7.4): 26.961; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 66.05; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 34.674 cm3; (15)Molar Volume: 103.915 cm3; (16)Polarizability: 13.746×10-24 cm3; (17)Surface Tension: 56.498 dyne/cm; (18)Density: 1.512 g/cm3; (19)Flash Point: 149.487 °C; (20)Enthalpy of Vaporization: 58.8 kJ/mol; (21)Boiling Point: 323.565 °C at 760 mmHg; (22)Exact Mass: 157.017521; (23)MonoIsotopic Mass: 157.017521; (24)Topological Polar Surface Area: 66; (25)Heavy Atom Count: 11; (26)Complexity: 158.
Use of this chemical: 3-Fluoro-4-Nitrophenol could react with iodomethane to produce 3-fluoro-4-nitro-anisole. This reaction could happen in the presence of the reagent of K2CO3 and the solvent of butan-2-one, and it needs the reaction time of 3 hours and the reaction temperature of 40 ℃.
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When you are dealing with this kind of chemical, you should be cautious. For one thing, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. For another thing, it is harmful which may cause damage to health, and it will be harmful if by inhalation, in contact with skin and if swallowed. Besides, it will have risk of serious damage to eyes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1O)F)[N+](=O)[O-]
(2)InChI: InChI=1S/C6H4FNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H
(3)InChIKey: CSSGKHVRDGATJL-UHFFFAOYSA-N
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