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| CAS No.: | 3863-11-4 |
|---|---|
| Name: | 3,4-Difluoroaniline |
| Molecular Structure: | |
|
|
|
| Formula: | C6H5F2N |
| Molecular Weight: | 129.109 |
| Synonyms: | 4-12-00-01113 (Beilstein Handbook Reference);Aniline, 3,4-difluoro- (6CI);3,4-Difluorobenzenamine;Benzenamine, 3,4-difluoro-;3,4-Difluoro-phenylamine; |
| EINECS: | 223-381-7 |
| Density: | 1.289 g/cm3 |
| Melting Point: | 22 °C |
| Boiling Point: | 205 °C at 760 mmHg |
| Flash Point: | 85 °C |
| Solubility: | slightly soluble in water |
| Appearance: | clear yellow to straw liquid after melting |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38-20/21/22 |
| Safety: | 26-36-36/37/39 |
| Transport Information: | UN 2941 6.1/PG 3 |
| PSA: | 26.02000 |
| LogP: | 2.12820 |
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1-tert-butyl-N-(3,4-difluorophenyl)-1,1-dimethylsilanamine
- 3863-11-4
3,4-difluoroaniline
| Conditions | Yield |
|---|---|
| With silica gel In ethanol; water at 20℃; for 2h; | 100% |
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; water at 0 - 20℃; for 4h; | 95% |
| With palladium on activated charcoal; hydrogen In toluene at 25 - 35℃; under 1500.15 - 4500.45 Torr; Autoclave; | 93.8% |
| With cyclohexa-1,4-diene; 5%-palladium/activated carbon In methanol at 120℃; for 0.0833333h; Microwave irradiation; | 82% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol | 86% |
- 250372-11-3
(3,4-difluoro-phenyl)-carbamic acid benzyl ester
- 3863-11-4
3,4-difluoroaniline
| Conditions | Yield |
|---|---|
| With methanol; sodium tetrahydroborate; nickel(II) chloride hexahydrate at 20℃; for 0.25h; chemoselective reaction; | 83% |
- 85118-04-3
(3,4-difluoro-phenyl)-amide
- 3863-11-4
3,4-difluoroaniline
| Conditions | Yield |
|---|---|
| With potassium hydroxide; bromine In water at 0 - 88℃; for 1h; | 65% |
| Conditions | Yield |
|---|---|
| With trifluorormethanesulfonic acid; fluorine at 20℃; Title compound not separated from byproducts; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: F2; TfOH / 20 °C 2: F2; TfOH / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: HNO3, H2SO4 2: Fe, HCl View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: chlorosulfuric acid / 1) 120 deg C, 1 h 2) 150 deg C, 2 h 2: 94 percent / SOCl2 / benzene / 8 h / Heating 3: 71 percent / KF, Ph4PBr / acetonitrile / 16 h / Heating 4: 45 percent / KF, PPh4Br / tetrahydrothiophene 1,1-dioxide; toluene / 210 °C / 270 Torr 5: 82 percent / 25 aq. NH3 / H2O / 2 h 6: 65 percent / Br2, aq. KOH / H2O / 1 h / 0 - 88 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: 94 percent / SOCl2 / benzene / 8 h / Heating 2: 71 percent / KF, Ph4PBr / acetonitrile / 16 h / Heating 3: 45 percent / KF, PPh4Br / tetrahydrothiophene 1,1-dioxide; toluene / 210 °C / 270 Torr 4: 82 percent / 25 aq. NH3 / H2O / 2 h 5: 65 percent / Br2, aq. KOH / H2O / 1 h / 0 - 88 °C View Scheme |
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Specification
The IUPAC name of this chemical is 3,4-difluoroaniline. With the CAS registry number 3863-11-4 and EINECS 223-381-7, it is also named as Benzenamine, 3,4-difluoro-. The product's categories are Fluorobenzene Series; Anilines, Aromatic Amines and Nitro Compounds; Anilines, Amides & Amines; Fluorine Compounds; Amines; C2 to C6; Nitrogen Compounds. It is clear yellow to straw liquid after melting, which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container, avoided direct sunshine and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.5; (4)ACD/LogD (pH 7.4): 1.51; (5)ACD/BCF (pH 5.5): 8.16; (6)ACD/BCF (pH 7.4): 8.27; (7)ACD/KOC (pH 5.5): 155.76; (8)ACD/KOC (pH 7.4): 157.89; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.52; (13)Molar Refractivity: 30.47 cm3; (14)Molar Volume: 100.1 cm3; (15)Polarizability: 12.08×10-24 cm3; (16)Surface Tension: 37.2 dyne/cm; (17)Enthalpy of Vaporization: 44.12 kJ/mol; (18)Vapour Pressure: 0.256 mmHg at 25°C; (19)Exact Mass: 129.039006; (20)MonoIsotopic Mass: 129.039006; (21)Topological Polar Surface Area: 26; (22)Heavy Atom Count: 9; (23)Complexity: 97.1.
Preparation of 3,4-Difluoroaniline: It can be obtained by 1,2-difluoro-4-nitro-benzene. This reaction needs reagents In, aq. HCl and solvent tetrahydrofuran at temperature of 20 °C. The reaction time is 0.5 hours. The yield is 75%.
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Uses of 3,4-Difluoroaniline: It is used as pharmaceutical intermediate. It also can react with acetic acid anhydride to get acetic acid-(3,4-difluoro-anilide). The reaction reacts at 20 °C for 30 min.. The yield is 95%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:Fc1ccc(N)cc1F
2. InChI:InChI=1/C6H5F2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
3. InChIKey:AXNUZKSSQHTNPZ-UHFFFAOYAH
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 260mg/kg (260mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Toksikologicheskii Vestnik. Vol. (3), Pg. 31, 1993. |
| rat | LC50 | inhalation | 10720mg/m3 (10720mg/m3) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Toksikologicheskii Vestnik. Vol. (3), Pg. 31, 1993. |
| rat | LD50 | oral | 340mg/kg (340mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Toksikologicheskii Vestnik. Vol. (3), Pg. 31, 1993. |