3-(Chloromethyl)benzoic acid
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3-(Chloromethyl)benzoic acid
structure -
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CAS No:
31719-77-4
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Formula:
C8H7ClO2
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Chemical Name:
3-(Chloromethyl)benzoic acid
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Synonyms:
3-(CHLOROMETHYL)BENZOIC ACID;ALPHA-CHLORO-M-TOLUIC ACID;3-(Chloromethyl)Benzoic;α-chloro-m-toluic acid;3-(CHLOROMETHYL) BENZOIC ACID 98%;m-Chloromethylbenzoic acid;NSC 49611;alpha-Chloro-m-toluic acid, 3-Carboxybenzyl chloride
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CAS No:
3-(Chloromethyl)benzoic acid Basic Attributes
170.59
170.013458
1312995-182-4
49611
DTXSID00287192
2916399090
Characteristics
37.3
2.1
WHITE TO OFF-WHITE SOLID, POWDER
1.3±0.1 g/cm3
136-138 °C(lit.)
327.2°C at 760 mmHg
151.7±23.2 °C
1.577
methanol: 20 mg/mL, clear
-20°C Freezer, Under Inert Atmosphere
Safety Information
Ⅱ
8
UN 2811 6.1/PG 3
3
36/37/38-34-20/21/22
26-36-45-36/37/39
Xi,C
P280-P305 + P351 + P338-P310
H302-H312-H314-H332
|Danger|H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, 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.
3-(Chloromethyl)benzoic acid Use and Manufacturing
50ml of chloroform and 20ml of carbon tetrachloride were placed in an autoclave. To this was added benzoyl chloride 0.1mol, paraformaldehyde 0.13mol, and anhydrous manganese dichloride 0.02mol, charged with nitrogen to 0.5Mpa. The reaction was set at 40-50°C for 12h. It was then cooled to room temperature. Vent out nitrogen. The reaction solution was poured into 100ml of ice water and stirred for 0.5h. Still layered. The organic layer was concentrated under reduced pressure to obtain a crude product. The crude product is sampled for HPLC analysis. The crude product contains benzoic acid 0.5percent and 3-(chloromethyl)benzoic acid 95.6percent.80ml of dichloromethane was placed in an autoclave. To this was added benzoyl chloride 0.1mol, paraformaldehyde 0.15mol, and anhydrous cupric chloride 0.025mol, charged with nitrogen to 0.4Mpa. The reaction was set at 40-45°C for 5h. It was then cooled to room temperature. Vent out nitrogen. The reaction solution was poured into 100ml of ice water and stirred for 0.5h. Still layered. The organic layer was concentrated under reduced pressure to obtain a crude product. The crude product is sampled for HPLC analysis. The crude product contains benzoic acid 6.6percent and 3-(chloromethyl)benzoic acid 89.1percent.
Used as an intermediate in organic synthesis
Computed Properties
Molecular Weight:170.59
XLogP3:2.1
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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