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CAS No.: | 452-69-7 |
---|---|
Name: | 2-Fluoro-5-aminotoluene |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C7H8FN |
Molecular Weight: | 125.146 |
Synonyms: | m-Toluidine,4-fluoro- (6CI,8CI);(4-Fluoro-3-methylphenyl)amine;4-Fluoro-3-methylaniline;4-Fluoro-3-methylbenzenamine;5-Amino-2-fluorotoluene;NSC 88319; |
EINECS: | 207-207-7 |
Density: | 1.115 g/cm3 |
Melting Point: | 35 ºC |
Boiling Point: | 207.6 ºC at 760 mmHg |
Flash Point: | 89.7 ºC |
Hazard Symbols: | Xi,T |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37/39-27 |
Transport Information: | UN 2811 |
PSA: | 26.02000 |
LogP: | 2.29750 |
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The 4-Fluoro-3-methylaniline, with the CAS registry number 452-69-7, is also known as 4-Fluoro-3-methylaniline. It belongs to the product categories of Fluorin-Contained Toluene Series; Fluorobenzene; Aromatic Hydrocarbons (substituted) & Derivatives; Anilines, Aromatic Amines and Nitro Compounds; Aniline; Miscellaneous. Its EINECS registry number is 207-207-7. This chemical's molecular formula is C7H8FN and molecular weight is 125.14. What's more, its IUPAC name is the same with its product name. It should be kept in a cold, sealed and dry place.
Physical properties about 4-Fluoro-3-methylaniline are: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.53; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 8.28; (6)ACD/BCF (pH 7.4): 9.83; (7)ACD/KOC (pH 5.5): 150.46; (8)ACD/KOC (pH 7.4): 178.59; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 35.3 cm3; (15)Molar Volume: 112.1 cm3; (16)Surface Tension: 37.6 dyne/cm; (17)Density: 1.115 g/cm3; (18)Flash Point: 89.7 °C; (19)Enthalpy of Vaporization: 44.38 kJ/mol; (20)Boiling Point: 207.6 °C at 760 mmHg; (21)Vapour Pressure: 0.224 mmHg at 25 °C.
Preparation of 4-Fluoro-3-methylaniline: this chemical can be prepared by 1-Methyl-3-nitro-benzene. This reaction needs reagents HF, Pb. The yield is 44 %.
Uses of 4-Fluoro-3-methylaniline: it is used to produce other chemicals. For example, it can react with Ethoxymethylene-malonic acid diethyl ester to get 2-[(4-Fluoro-3-methyl-phenylamino)-methylene]-malonic acid diethyl ester. The reaction occurs with the temperature of 110-120 ºC. The yield is 91 %.
When you are dealing with this chemical, you should be very careful. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. Therefore, you could take off immediately all contaminated clothing. And you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1c(cc(N)cc1)C
(2) InChI: InChI=1S/C7H8FN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3
(3) InChIKey: NYMDPDNETOLVBS-UHFFFAOYSA-N