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50-45-3

Basic Information
CAS No.: 50-45-3
Name: 2,3-Dichlorobenzoic acid
Article Data: 30
Molecular Structure:
Molecular Structure of 50-45-3 (2,3-Dichlorobenzoic acid)
Formula: C7H4Cl2O2
Molecular Weight: 191.014
Synonyms: Benzoic acid, 2,3-dichloro-;2,3-dichlorobenzoate;2,3-Dichloro benzoic acid;2,3-Dichlorobenzoicacid;
EINECS: 200-039-5
Density: 1.517 g/cm3
Melting Point: 168-170 °C(lit.)
Boiling Point: 306.9 °C at 760 mmHg
Flash Point: 139.4 °C
Solubility: slightly soluble in Water
Appearance: white or kind of white powder or needle form crystallization
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39-36-24/25
PSA: 37.30000
LogP: 2.69160
Synthetic route
124-38-9

carbon dioxide

95-50-1

1,2-dichloro-benzene

50-45-3

2,3-dichlorbenzoic acid

Conditions
ConditionsYield
Stage #1: 1,2-dichloro-benzene With n-butyllithium In tetrahydrofuran at -75℃; for 2h;
Stage #2: carbon dioxide In tetrahydrofuran
88%
57915-78-3

1-(bromomethyl)-2,3-dichlorobenzene

50-45-3

2,3-dichlorbenzoic acid

Conditions
ConditionsYield
With sodium periodate; sulfuric acid In water at 95℃; for 12h;84%
32768-54-0

2,3-dichlorotoluene

50-45-3

2,3-dichlorbenzoic acid

Conditions
ConditionsYield
With sodium periodate; sulfuric acid; lithium bromide In water at 95℃; for 18h;75%
Stage #1: 2,3-dichlorotoluene With tert.-butylhydroperoxide; sodium hydroxide; tungsten(VI) oxide In water at 80℃; for 10h;
Stage #2: With hydrogenchloride In water
75%
With nitric acid at 140℃; im Druckrohr;
With alkaline permanganate
6334-18-5

2,3-dichlorobenzylaldehyde

A

38594-42-2

2,3-dichlorobenzyl alcohol

B

50-45-3

2,3-dichlorbenzoic acid

Conditions
ConditionsYield
With potassium hydroxide
6334-18-5

2,3-dichlorobenzylaldehyde

50-45-3

2,3-dichlorbenzoic acid

Conditions
ConditionsYield
With silver(l) oxide
With potassium permanganate In water; acetonitrile
Stage #1: 2,3-dichlorobenzylaldehyde With ammonia at -33℃; for 1h; Inert atmosphere;
Stage #2: With potassium permanganate for 1h; Inert atmosphere; Reflux;
65-85-0

benzoic acid

50-45-3

2,3-dichlorbenzoic acid

Conditions
ConditionsYield
With hydrogenchloride; potassium chlorate; water
With calcium chloride
124-38-9

carbon dioxide

87-61-6

1,2,3-trichlorobenzene

A

50-45-3

2,3-dichlorbenzoic acid

B

535-80-8

3-chlorobenzoate

C

118-91-2

ortho-chlorobenzoic acid

D

50-30-6

2,6-dichlorobenzoic acid

Conditions
ConditionsYield
With tetrabutylammomium bromide In N,N-dimethyl-formamide at 5℃; electrolysis (I=0.4 A); Yield given. Further byproducts given. Yields of byproduct given;
6388-47-2

2-amino-3-chlorobenzoic acid

50-45-3

2,3-dichlorbenzoic acid

Conditions
ConditionsYield
(i) NaNO2, aq. HCl, (ii) aq. CuSO4, NH2OH*HCl, (iii) FeCl3, aq. HCl; Multistep reaction;
5980-24-5

2,3-dichlorobenzamide

50-45-3

2,3-dichlorbenzoic acid

Conditions
ConditionsYield
With sodium peroxide In water at 20℃; for 1h; Oxidation;
65-85-0

benzoic acid

calcium chloride

calcium chloride

A

50-45-3

2,3-dichlorbenzoic acid

B

51-44-5

3,4-dichlorbenzoic acid

C

535-80-8

3-chlorobenzoate

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    Product Name: 2,3-Dichlorobenzoic acid CAS: 50-45-3 MF: C7H4Cl2O2 MW: 191.01 EINECS: 200-039-5 Mol File: 50-45-3.mol 2,3-Dichlorobenzoic acid Structure 2,3-Dichlorobenzoic acid Chemical Properties Melting point 168-170 °C

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Standards and Recommendations

WATER≤0.5%
Content≥99%

Specification

The CAS register number of 2,3-Dichlorobenzoic acid is 50-45-3. It also can be called as Benzoic acid, 2,3-dichloro- and the IUPAC name about this chemical is 2,3-dichlorobenzoic acid. The molecular formula about this chemical is C7H4Cl2O2 and the molecular weight is 191.01. It belongs to the following product categories, such as Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Organic acids; Alpha sort; D; DAlphabetic; DIA - DIC; Pesticides & Metabolites; C7; Carbonyl Compounds; Carboxylic Acids and so on. This chemical can be used as intermediate of medicine and the intermediates of pesticide. If you want to store this chemical, plese keep it in a tightly closed container and store it in a cool, dry, well-ventilated area away from incompatible substances.

Physical properties about 2,3-Dichlorobenzoic acid are: (1)ACD/LogP: 2.92; (2)ACD/LogD (pH 5.5): 0.17; (3)ACD/LogD (pH 7.4): -0.22; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.63; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 26.3Å2; (12)Index of Refraction: 1.598; (13)Molar Refractivity: 42.97 cm3; (14)Molar Volume: 125.8 cm3; (15)Polarizability: 17.03x10-24cm3; (16)Surface Tension: 53.9 dyne/cm; (17)Enthalpy of Vaporization: 57.8 kJ/mol; (18)Boiling Point: 306.9 °C at 760 mmHg; (19)Vapour Pressure: 0.000326 mmHg at 25°C.

Uses of 2,3-Dichlorobenzoic acid: it can be used to produce 2,3-Dichlorobenzoic acid methyl ester with trimethylsulfonium; hydroξde at temperature of 20 °C. This reaction is a kind of Esterification. It will need solvent ethyl acηte with reaction time of 2 hour(s). The yield is about 72%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection, you also need avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1c(C(=O)O)cccc1Cl
(2)InChI: InChI=1/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
(3)InChIKey: QAOJBHRZQQDFHA-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
(5)Std. InChIKey: QAOJBHRZQQDFHA-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 900mg/kg (900mg/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.