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33184-16-6

Basic Information
CAS No.: 33184-16-6
Name: 5-Fluoro-2-methylbenzoic acid
Article Data: 3
Molecular Structure:
Molecular Structure of 33184-16-6 (5-Fluoro-2-methylbenzoic acid)
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: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 37.30000
LogP: 1.83230
Synthetic route
124-38-9

carbon dioxide

33184-16-6

5-fluoro-2-methylbenzoic acid

Conditions
ConditionsYield
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%
124-38-9

carbon dioxide

452-73-3

2-chloro-4-fluorotoluene

33184-16-6

5-fluoro-2-methylbenzoic acid

Conditions
ConditionsYield
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;
1422-53-3

2-bromo-4-fluorotoluene

124-38-9

carbon dioxide

33184-16-6

5-fluoro-2-methylbenzoic acid

Conditions
ConditionsYield
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;
124-38-9

carbon dioxide

13194-67-7

4-fluoro-2-iodotoluene

33184-16-6

5-fluoro-2-methylbenzoic acid

Conditions
ConditionsYield
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;
33184-16-6

5-fluoro-2-methylbenzoic acid

74-88-4

methyl iodide

175278-29-2

5-fluoro-2-methylbenzoic acid methyl ester

Conditions
ConditionsYield
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%
33184-16-6

5-fluoro-2-methylbenzoic acid

111409-79-1

1-bromo-2-(triisopropylsilyl)acetylene

3-fluoro-6-methyl-2-((triisopropylsilyl)ethynyl)benzoic acid

Conditions
ConditionsYield
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%
33184-16-6

5-fluoro-2-methylbenzoic acid

1417190-24-9

3-fluoro-2-iodo-6-methylbenzoic acid

Conditions
ConditionsYield
With N-iodo-succinimide; palladium diacetate In N,N-dimethyl-formamide89.7%
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
67-56-1

methanol

33184-16-6

5-fluoro-2-methylbenzoic acid

175278-29-2

5-fluoro-2-methylbenzoic acid methyl ester

Conditions
ConditionsYield
With sulfuric acid at 60℃;89%
With sulfuric acid for 24h; Heating;
With thionyl chloride for 4h; Heating;
33184-16-6

5-fluoro-2-methylbenzoic acid

22062-53-9

5-fluoro-2-methylbenzaldehyde

Conditions
ConditionsYield
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%
4312-99-6

oct-1-en-3-one

33184-16-6

5-fluoro-2-methylbenzoic acid

4-fluoro-7-methyl-2-(3-oxooctyl)-2,3-dihydro-1H-inden-1-one

Conditions
ConditionsYield
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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Specification

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