3-Chlorosalicylic acid
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3-Chlorosalicylic acid
structure -
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CAS No:
1829-32-9
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Formula:
C7H5ClO3
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Chemical Name:
3-Chlorosalicylic acid
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Synonyms:
Benzoic acid,3-chloro-2-hydroxy-;Salicylic acid,3-chloro-;3-Chloro-2-hydroxybenzoic acid;3-Chlorosalicylic acid;NSC 18854
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CAS No:
3-Chlorosalicylic acid Basic Attributes
172.57
172.57
217-379-5
CQE9J25ZES
18854
DTXSID10171356
2918290000
Characteristics
57.5
2.2
White Crystalline Powder
0.863 g/cm3 @ Temp: 20 °C
180-182 °C
291.7±25.0 °C(Predicted)
130.2±23.2 °C
1.630
0.000876mmHg at 25°C
Safety Information
NONH for all modes of transport
3
36/37/38
26-36
Xi
P261-P305 + P351 + P338
H315-H319-H335
|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 39 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Chlorosalicylic acid Use and Manufacturing
To a mixture of 2-hydroxy-3-chloro-benzoic acid (5.0 g, 29.0 mmol) in acetic anhydride (9.0 mL, 95.6 mmol) was added cone. H2SO4 (0.44 mL) at rt. Resulting suspension was heated in a 100 0C oil bath for 40 min. After cooled to about 50 0C, the reaction mixture was poured onto ice (100 g) with stirring. Liquid was decanted off and the gooey residue was dissolved in methylene chloride, washed with water and brine, and dried over MgSO4. It was then filtered, and concentrated to give the title compound (5.89 g). 1H NMR (200 MHz, CDCl3): delta (ppm) = 7.99 (dd, J = 7.8, 1.6 Hz, 1 H), 7.66 (dd, J = 7.8, 1.6 Hz, 1 H), 7.28 (m, 1 H), 2.39 (s, 3 H).
Computed Properties
Molecular Weight:172.56
XLogP3:2.2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:171.9927217
Monoisotopic Mass:171.9927217
Topological Polar Surface Area:57.5
Heavy Atom Count:11
Complexity:160
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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