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CAS No.: | 50-43-1 |
---|---|
Name: | 2,4,6-Trichlorobenzoic acid |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C7H3Cl3O2 |
Molecular Weight: | 225.459 |
Synonyms: | 2,4,6-Trichlorobenzoicacid; |
Density: | 1.635 g/cm3 |
Melting Point: | 160-164 °C(lit.) |
Boiling Point: | 329.7 °C at 760 mmHg |
Flash Point: | 153.2 °C |
Appearance: | beige to brown crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 37.30000 |
LogP: | 3.34500 |
Conditions | Yield |
---|---|
With water; triethylamine In acetone at 20℃; for 18h; | 99% |
With water In acetone at 55℃; Kinetics; Mechanism; Concentration; |
Conditions | Yield |
---|---|
Stage #1: 1,3,5-trichloro-2-iodobenzene With n-butyllithium; (tert-butyldimethylsilyl)-tert-butylamine In tetrahydrofuran at -75℃; Stage #2: carbon dioxide In tetrahydrofuran at -75℃; | A 3.2% B 31% |
Conditions | Yield |
---|---|
With hydrogenchloride at 200℃; im Druckrohr; | |
With sulfuric acid; water; acetic acid |
2,4,6-trichlorotoluene
2,4,6-trichlorobenzoic acid
Conditions | Yield |
---|---|
With nitric acid |
Conditions | Yield |
---|---|
With n-butyllithium 1.) THF, hexane, -50 deg C, 1.5 h, 2.) Et2O, from -50 deg C to RT; Yield given. Multistep reaction; | |
With methyllithium 1) THF, -30 deg C to -78 deg C; 2) 3 h; Yield given. Multistep reaction; |
α,α,α,2,4,6-hexachlorotoluene
2,4,6-trichlorobenzoic acid
Conditions | Yield |
---|---|
With sulfuric acid; Methamphetamin 1) 24 h, r.t.; Yield given. Multistep reaction; |
3,3-Dimethyl-1-(2,4,6-trichloro-phenoxy)-butan-2-one
2,4,6-trichlorobenzoic acid
Conditions | Yield |
---|---|
at 285 - 305℃; |
2,4,6-trichlorobenzoic acid
Conditions | Yield |
---|---|
With sodium hydroxide |
Conditions | Yield |
---|---|
at 200℃; |
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Molecule structure of 2,4,6-Trichlorobenzoic acid (50-43-1):
IUPAC Name: 2,4,6-Trichlorobenzoic acid
Molecular Weight: 225.45652 g/mol
Molecular Formula: C7H3Cl3O2
Density: 1.635 g/cm3
Melting Point: 160-164 °C(lit.)
Boiling Point: 329.7 °C at 760 mmHg
Flash Point: 153.2 °C
Index of Refraction: 1.611
Molar Refractivity: 47.86 cm3
Molar Volume: 137.8 cm3
Polarizability: 18.97×10-24 cm3
Surface Tension: 56 dyne/cm
Enthalpy of Vaporization: 60.4 kJ/mol
Vapour Pressure: 7.02E-05 mmHg at 25 °C
XLogP3: 2.9
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 1
Exact Mass: 223.919862
MonoIsotopic Mass: 223.919862
Topological Polar Surface Area: 37.3
Heavy Atom Count: 12
Complexity: 174
Canonical SMILES: C1=C(C=C(C(=C1Cl)C(=O)O)Cl)Cl
InChI: InChI=1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
InChIKey: RAFFVQBMVYYTQS-UHFFFAOYSA-N
Product Categories: FINE Chemical & INTERMEDIATES;Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Organic acids;C7;Carbonyl Compounds;Carboxylic Acids
2,4,6-Trichlorobenzoic acid (50-43-1) is used for the synthesis of medicine, insecticides and fungicides.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | subcutaneous | 1200mg/kg (1200mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Biochemical Pharmacology. Vol. 13, Pg. 1538, 1964. |
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 3
RTECS: DH8050000
Hazard Note: Irritant
2,4,6-Trichlorobenzoic acid (50-43-1) is also named as 4-09-00-01010 (Beilstein Handbook Reference) ; AI3-33271 ; BRN 1874127 ; Benzoic acid, 2,4,6-trichloro- . 2,4,6-Trichlorobenzoic acid (50-43-1) is beige to light brown crystalline powder.