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| CAS No.: | 372-19-0 |
|---|---|
| Name: | 3-Fluoroaniline |
| Article Data: | 68 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H6FN |
| Molecular Weight: | 111.119 |
| Synonyms: | 1-Amino-3-fluorobenzene;3-Fluoranilin [Czech];Aniline, 3-fluoro-;Aniline, m-fluoro-;Aniline, m-fluoro- (8CI);Benzenamine, 3-fluoro-; |
| EINECS: | 206-747-0 |
| Density: | 1.158 g/cm3 |
| Melting Point: | -2 °C |
| Boiling Point: | 186.3 °C at 760 mmHg |
| Flash Point: | 77.2 °C |
| Solubility: | insoluble |
| Appearance: | clear yellow to brown liquid |
| Hazard Symbols: |
 Xn, T, Xi
|
| Risk Codes: | 22-36/37/38-41-33-23/24/25 |
| Safety: | 26-36/37/39-45-28 |
| Transport Information: | UN 2941 6.1/PG 3 |
| PSA: | 26.02000 |
| LogP: | 1.98910 |
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Specification
The m-Fluoroaniline with CAS registry number of 372-19-0 is also called 1-Amino-3-fluorobenzene. Its EINECS registry number is 206-747-0. The IUPAC name is 3-fluoroaniline. In addition, the molecular formula is C6H6FN and the molecular weight is 111.12. It is a kind of clear yellow to brown liquid and belongs to the classes of Anilines, Aromatic Amines and Nitro Compounds; Fluorobenzene; Anilines, Amides & Amines; Fluorine Compounds.
Physical properties about this chemical are: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.38; (4)ACD/LogD (pH 7.4): 1.39; (5)ACD/BCF (pH 5.5): 6.58; (6)ACD/BCF (pH 7.4): 6.66; (7)ACD/KOC (pH 5.5): 133.64; (8)ACD/KOC (pH 7.4): 135.22; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.02 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 30.48 cm3; (15)Molar Volume: 95.9 cm3; (16)Polarizability: 12.08 ×10-24cm3; (17)Surface Tension: 39.3 dyne/cm; (18)Density: 1.158 g/cm3; (19)Flash Point: 77.2 °C; (20)Enthalpy of Vaporization: 42.25 kJ/mol; (21)Boiling Point: 186.3 °C at 760 mmHg; (22)Vapour Pressure: 0.667 mmHg at 25°C.
Preparation of m-Fluoroaniline: it can be prepared by 1-fluoro-3-nitro-benzene. This reaction will need reagent N2H4*H2O, catalyst FeCl3 and solvent ethanol. The reaction time is 1 hour at reaction temperature of 70 °C. And the reaction should reflux for 8 hours.
Uses of m-Fluoroaniline: it can react with acetic acid anhydride to get acetic acid-(3-fluoro-anilide). This reaction will need solvent acetic acid. The reaction time is 20 minutes by heating. The yield is about 70%.
When you are using this chemical, please be cautious about it as the following:
This chemical is toxic by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. And it has danger of cumulative effects. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water or soap-suds and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cccc(N)c1
(2)InChI: InChI=1/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
(3)InChIKey: QZVQQUVWFIZUBQ-UHFFFAOYAH
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| bird - wild | LD50 | oral | 56mg/kg (56mg/kg) | Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972. |