Benzoic acid, 2,4-difluoro-, methyl ester
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Benzoic acid, 2,4-difluoro-, methyl ester
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CAS No:
106614-28-2
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Formula:
C8H6F2O2
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Chemical Name:
Benzoic acid, 2,4-difluoro-, methyl ester
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Synonyms:
Benzoic acid,2,4-difluoro-,methyl ester;Methyl 2,4-difluorobenzoate;2,4-Difluorobenzoic acid methyl ester
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CAS No:
Benzoic acid, 2,4-difluoro-, methyl ester Basic Attributes
172.13
172.13
1592732-453-0
DTXSID30382341
29163990
Characteristics
26.3
1.9
1.384 g/mL at 25 °C(lit.)
190-194 °C @ Press: 760 Torr
180 °F
n 20/D 1.4840(lit.)
Safety Information
NONH for all modes of transport
3
22-37/38-41
26-36/37/39
Xn,Xi
Irritant
P261-P280-P305 + P351 + P338
H302-H315-H318-H335
|Danger|H302 (95.24%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 42 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Benzoic acid, 2,4-difluoro-, methyl ester Use and Manufacturing
1 To 100 mL of MeOH, 2, 4-difluorobenzoyl chloride (10 mL, 79.3 mmol) was added and the mixture stirred at room temperature for 2 hours. The solvent was then evaporated affording the tilte compound as pale yellow oil (quantitative).IH-NMR (400 MHz), δ (ppm, DMSOtZStcp i; Preparation of 2, 4-difluoro-benzoic acid methyl ester; To 100 mL of methanol, 2, 4-difluoro-benzoyl chloride (10 mL, 79.3 mrno.) was added and the mixture stirred at room temperature for 2 hours. The solvent was then evaporated affording the title compound as pale yellow oii (quantitative).1 H-NMR {400 MHz), USD (ppm, DMSO-cfe): 8, 0 (m, 1H), 7-44 (m, 1H), 725 (m, 1H), 3.87 (S, 3H).Sulphuric acid (97.4g) was added to a mixture of 2, 4-diflourobenzoic acid (100 g) and methanol (1 L) at ambient temperature. The reaction mixture was heated to 60°C and maintained at that temperature for 8 hours. After cooling to room temperature, water (500 mL) was added. The reaction mixture was slowly added to chilled water (500 mL). The organic layer was separated and the aqueous layer was thrice extracted with dichloromethane (500 mL x 3). The combined dichloromethane layers were washed with 10percent sodium bicarbonate solution (200 mL) then concentrated under vacuum at temperature of not more than (NMT) 50-55°C to give methyl 2, 4-difluorobenzo ate (88 g, Yield: 0.8w/w).
Computed Properties
Molecular Weight:172.13
XLogP3:1.9
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:172.03358575
Monoisotopic Mass:172.03358575
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Complexity:172
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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