3-Fluoro-2-methylbenzoic acid
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3-Fluoro-2-methylbenzoic acid
structure -
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CAS No:
699-90-1
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Formula:
C8H7FO2
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Chemical Name:
3-Fluoro-2-methylbenzoic acid
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Synonyms:
Benzoic acid,3-fluoro-2-methyl-;o-Toluic acid,3-fluoro-;3-Fluoro-2-methylbenzoic acid;NSC 60050
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CAS No:
Characteristics
37.3
1.9
1.3±0.1 g/cm3
156-157 °C @ Solvent: Water, Ethanol
261.2°C at 760 mmHg
111.8±21.8 °C
1.533
Safety Information
NONH for all modes of transport
3
36/37/38
26-36/37/39
Xi
Irritant
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Fluoro-2-methylbenzoic acid Use and Manufacturing
Into a round bottom flask may be added the substituted benzoic acid (1.0 mmol), NO-dimethylhydroxylamine hydrochloride (1.25 mmol), triethylamine (1.3 mmol), and dry tetrahydrofuran (20 mL) at room temperature under a nitrogen atmosphere. After stirring was initiated, N-(3-dimethylam inopropyl)-N?-ethylcarbodiim ide hydrochloride (1.25 mmol) and triethylamine (1.3 mmol) were added. The reaction may be stirred at room temperature for 24 h until deemed complete by TLC. At that time, the solvent may be removed under reduced pressure. To the residue may be added distilled water (15 mL). After stirring for 15 minutes, the mixture may be extracted with ethyl acetate (3 x 20 mL) and the organic extracts may be combined, may be washed with dilute 1.0 M HCI (2x 10 mL), distilled water (2x 10 mL), saturated brine (10 mL), the ethyl acetate layer may be dried over anhydrous Na2SO4, filtered, and evaporated. The product (Weinreb Amide) may be isolated using column chromatography.
Computed Properties
Molecular Weight:154.14
XLogP3:1.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:154.04300762
Monoisotopic Mass:154.04300762
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:158
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Business licensed Certified factoryManufactory Supplier of Active Pharm Ingredients,Chemical Catalyst,Pharmaceutical Intermediates,Flavors and Fragrances,Agrochemicals,Chemical Pesticides,Organic Intermediates,OLED IntermediatesInquiryCAS No.: 699-90-1Grade: Industrial GradeContent: 99%
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