2-(Chloromethyl)benzoic acid
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2-(Chloromethyl)benzoic acid
structure -
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CAS No:
85888-81-9
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Formula:
C8H7ClO2
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Chemical Name:
2-(Chloromethyl)benzoic acid
- Categories:
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CAS No:
Characteristics
37.3
2.5
flaky crystal
1.3±0.1 g/cm3
135-135.5 °C
305.7ºC at 760 mmHg
138.7±20.9 °C
1.577
Safety Information
UN 3261 8 / PGIII
3
22-34
26-36/37/39-45
C: Corrosive;
P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, P501
H302-H314
|Danger|H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501|Aggregated GHS information provided by 40 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-(Chloromethyl)benzoic acid Use and Manufacturing
Reaction flask was added p-hydroxyphenyl acetic acid (150mmol) 22.67g, potassium hydroxide (200mmol) 11.22g, 90ml of methanol, stirred for 1 hour at room temperature, was added 2- (chloromethyl) benzoic acid (100mmol) 17.06g, heated at reflux The reaction, after the reaction was monitored by TLC, the solvent was distilled off under reduced pressure, 200ml of dichloromethane was added to dissolve, washed with water, dried, concentrated, Eaton reagent was added 7.5percent (mass concentration) 200ml, was heated to 80 deg.] C, stirred for 2 hours, the reaction was completed after addition of saturated sodium carbonate solution, filtration, and recrystallized from ethanol to give Isoxepac (79.3mmol) 21.27g, yield 79.3percent, HPLC purity of 99.9percent.EXAMPLE 7 p-Chloromethylbenzoicacid-p-tert.-butylphenyl ester In the apparatus of Method C, the following were mixed together cold and refluxed in a weak current of nitrogen for 61/2 hours with the exclusion of moisture: 75.1 g (0.5 mole) of p-tert.-butylphenol 95.0 g (0.5 mole) of p-chloromethylbenzoyl chloride 180 ml of benzene, and 0.5 ml of pyridine. Then the benzene was distilled out of the reaction mixture. The yellow, oily residue crystallized upon cooling after standing a while. 151 g (100%) was obtained of a raw crystallizate having a melting point of 73-82 C., which was recrystallized from 900 ml of cyclohexane. 5.2 g of
Computed Properties
Molecular Weight:170.59
XLogP3:2.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:170.0134572
Monoisotopic Mass:170.0134572
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:147
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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