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CAS No.: | 33184-16-6 |
---|---|
Name: | 5-Fluoro-2-methylbenzoic acid |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H7FO2 |
Molecular Weight: | 154.141 |
Synonyms: | o-Toluicacid, 5-fluoro- (8CI);3-Fluoro-6-methylbenzoic acid;5-Fluoro-2-methylbenzoicacid;5-Fluoro-o-toluic acid;2-methyl-5-fluoro benzoic acid; |
EINECS: | 608-840-5 |
Density: | 1.258 g/cm3 |
Melting Point: | 130-132 °C(lit.) |
Boiling Point: | 262.1 °C at 760 mmHg |
Flash Point: | 112.3 °C |
Appearance: | white to light yellow crystal powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 37.30000 |
LogP: | 1.83230 |
carbon dioxide
5-fluoro-2-methylbenzoic acid
Conditions | Yield |
---|---|
Stage #1: 2-bromo-4-fluorotoluene With magnesium In diethyl ether for 2h; Grignard Reaction; Heating / reflux; Stage #2: carbon dioxide In diethyl ether Grignard Reaction; Stage #3: With hydrogenchloride In water; ethyl acetate Grignard Reaction; | 59% |
Conditions | Yield |
---|---|
Stage #1: 2-chloro-4-fluorotoluene With magnesium at 55℃; for 11h; Inert atmosphere; Stage #2: carbon dioxide With hydrogenchloride In water at 0 - 10℃; pH=1 - 2; |
Conditions | Yield |
---|---|
Stage #1: 2-bromo-4-fluorotoluene With magnesium In tetrahydrofuran at 25℃; for 4h; Inert atmosphere; Reflux; Stage #2: carbon dioxide With hydrogenchloride In water at 0 - 10℃; pH=1 - 2; |
Conditions | Yield |
---|---|
Stage #1: 4-fluoro-2-iodotoluene With magnesium In tetrahydrofuran at 25 - 50℃; for 4h; Inert atmosphere; Reflux; Stage #2: carbon dioxide With hydrogenchloride In water at 0 - 10℃; pH=1 - 2; |
5-fluoro-2-methylbenzoic acid
methyl iodide
5-fluoro-2-methylbenzoic acid methyl ester
Conditions | Yield |
---|---|
With caesium carbonate In N,N-dimethyl-formamide at 20℃; for 16h; | 99% |
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 20℃; for 2h; | 90% |
5-fluoro-2-methylbenzoic acid
1-bromo-2-(triisopropylsilyl)acetylene
Conditions | Yield |
---|---|
With bis[dichloro(pentamethylcyclopentadienyl)iridium(III)]; potassium hydrogencarbonate In tert-Amyl alcohol at 30℃; for 24h; | 96% |
With [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; potassium carbonate In tert-Amyl alcohol at 80℃; for 24h; Sealed tube; Schlenk technique; | 86% |
5-fluoro-2-methylbenzoic acid
3-fluoro-2-iodo-6-methylbenzoic acid
Conditions | Yield |
---|---|
With N-iodo-succinimide; palladium diacetate In N,N-dimethyl-formamide | 89.7% |
With [bis(acetoxy)iodo]benzene; iodine; palladium diacetate In N,N-dimethyl-formamide at 100℃; for 18h; Inert atmosphere; | |
With [bis(acetoxy)iodo]benzene; iodine; palladium diacetate In N,N-dimethyl-formamide at 100℃; for 16h; | 80 g |
With N-iodo-succinimide; palladium diacetate In N,N-dimethyl-formamide at 110℃; for 15h; | 25 g |
methanol
5-fluoro-2-methylbenzoic acid
5-fluoro-2-methylbenzoic acid methyl ester
Conditions | Yield |
---|---|
With sulfuric acid at 60℃; | 89% |
With sulfuric acid for 24h; Heating; | |
With thionyl chloride for 4h; Heating; |
5-fluoro-2-methylbenzoic acid
5-fluoro-2-methylbenzaldehyde
Conditions | Yield |
---|---|
With dipotassium hydrogenphosphate; fac-tris(2-phenylpyridinato-N,C2')iridium(III); tris-(trimethylsilyl)silane; dimethyl dicarbonate In acetonitrile at 20℃; for 6h; Schlenk technique; Inert atmosphere; Sealed tube; Irradiation; | 85% |
oct-1-en-3-one
5-fluoro-2-methylbenzoic acid
Conditions | Yield |
---|---|
With manganese(II)carbonate; [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2 In water; acetonitrile at 150℃; for 20h; Inert atmosphere; | 83% |
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This chemical is called Benzoic acid, 5-fluoro-2-methyl-, and its systematic name is 5-fluoro-2-methylbenzoic acid. With the molecular formula of C8H7FO2, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzene Series; Benzoic Acid; C8; Carbonyl Compounds; Carboxylic Acids. The CAS registry number of this chemical is 33184-16-6. In addition, this chemical should be sealed in the cool and dry place, away from oxides.
Other characteristics of the Benzoic acid, 5-fluoro-2-methyl- can be summarised as followings: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.68; (4)ACD/LogD (pH 7.4): -0.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.23; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 38 cm3; (15)Molar Volume: 122.4 cm3; (16)Polarizability: 15.06×10-24cm3; (17)Surface Tension: 43.3 dyne/cm; (18)Density: 1.258 g/cm3; (19)Flash Point: 112.3 °C; (20)Enthalpy of Vaporization: 52.81 kJ/mol; (21)Boiling Point: 262.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00563 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: Fc1cc(C(=O)O)c(cc1)C
2.InChI: InChI=1/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
3.InChIKey: JVBLXLBINTYFPR-UHFFFAOYAJ