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3336-41-2

Basic Information
CAS No.: 3336-41-2
Name: 3,5-Dichloro-4-hydroxybenzoic acid
Article Data: 19
Molecular Structure:
Molecular Structure of 3336-41-2 (3,5-Dichloro-4-hydroxybenzoic acid)
Formula: C7H4Cl2O3
Molecular Weight: 207.013
Synonyms: 4-Hydroxy-3,5-dichlorobenzoic acid;NSC 21185;
EINECS: 222-071-9
Density: 1.665 g/cm3
Melting Point: 264-266 °C(lit.)
Boiling Point: 328.2 °C at 760 mmHg
Flash Point: 152.3 °C
Appearance: White to light yellow crystal powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
PSA: 57.53000
LogP: 2.39720
Synthetic route

(2,6-dichlorophenoxy)triethylsilane

124-38-9

carbon dioxide

A

3336-41-2

3,5-dichloro-4-hydroxybenzoic acid

B

91658-93-4

2,4-dichloro-3-hydroxybenzoic acid

Conditions
ConditionsYield
Stage #1: (2,6-dichlorophenoxy)triethylsilane With sec.-butyllithium In tetrahydrofuran; cyclohexane at -75℃; for 0.75h;
Stage #2: carbon dioxide In tetrahydrofuran; cyclohexane
A n/a
B 70%
99-96-7

4-hydroxy-benzoic acid

3336-41-2

3,5-dichloro-4-hydroxybenzoic acid

Conditions
ConditionsYield
With hydrogenchloride; dihydrogen peroxide; acetic acid In water at 60℃; for 4h; Solvent;68%
With hydrogenchloride; dihydrogen peroxide In water63.5%
With chlorine; acetic acid
37908-97-7

3,5-dichloro-4-methoxybenzoic acid

3336-41-2

3,5-dichloro-4-hydroxybenzoic acid

Conditions
ConditionsYield
With hydrogen iodide at 130 - 140℃; im geschlossenen Rohr;
With hydrogen iodide
With diazomethane
3964-58-7

3-chloro-4-hydroxybenzoic acid

3336-41-2

3,5-dichloro-4-hydroxybenzoic acid

Conditions
ConditionsYield
With antimonypentachloride
17302-82-8

ethyl 3,5-dichloro-4-hydroxybenzoate

3336-41-2

3,5-dichloro-4-hydroxybenzoic acid

Conditions
ConditionsYield
With potassium hydroxide
With potassium hydroxide
163205-74-1

2-hydroxyl-5-carboxylbenzenesulfonic acid

3336-41-2

3,5-dichloro-4-hydroxybenzoic acid

Conditions
ConditionsYield
With water; chlorine
99-96-7

4-hydroxy-benzoic acid

A

3964-58-7

3-chloro-4-hydroxybenzoic acid

B

3336-41-2

3,5-dichloro-4-hydroxybenzoic acid

Conditions
ConditionsYield
With sodium hydroxide; sodium hypochlorite at 20℃; for 1h; pH > 12; Yield given. Yields of byproduct given. Title compound not separated from byproducts;
With sodium hydroxide; sodium hypochlorite at 20℃; for 1h; pH > 12; Yield given. Yields of byproduct given. Title compound not separated from byproducts;
64-19-7

acetic acid

99-96-7

4-hydroxy-benzoic acid

chlorogas (2 mol )

chlorogas (2 mol )

3336-41-2

3,5-dichloro-4-hydroxybenzoic acid

64-19-7

acetic acid

99-96-7

4-hydroxy-benzoic acid

KClO3 + hydrochloric acid (2/3 mol )

KClO3 + hydrochloric acid (2/3 mol )

3336-41-2

3,5-dichloro-4-hydroxybenzoic acid

7782-50-5

chlorine

99-96-7

4-hydroxy-benzoic acid

KOH-solution

KOH-solution

3336-41-2

3,5-dichloro-4-hydroxybenzoic acid

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Specification

This chemical is called Benzoic acid, 3,5-dichloro-4-hydroxy-, and its systematic name is 3,5-dichloro-4-hydroxybenzoic acid. With the molecular formula of C7H4Cl2O3, its molecular weight is 207.01. The CAS registry number of this chemical is 3336-41-2. Additionally, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het; Acids & Esters; Chlorine Compounds; Phenols; Carboxylic Acids; C7.

Other characteristics of the Benzoic acid, 3,5-dichloro-4-hydroxy- can be summarised as followings: (1)ACD/LogP: 3.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.5; (4)ACD/LogD (pH 7.4): -0.54; (5)ACD/BCF (pH 5.5): 2.91; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.05; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 44.85 cm3; (15)Molar Volume: 124.2 cm3; (16)Polarizability: 17.78×10-24cm3; (17)Surface Tension: 67.4 dyne/cm; (18)Density: 1.665 g/cm3; (19)Flash Point: 152.3 °C; (20)Enthalpy of Vaporization: 60.23 kJ/mol; (21)Boiling Point: 328.2 °C at 760 mmHg; (22)Vapour Pressure: 7.79E-05 mmHg at 25°C.

Uses of this chemical: The Benzoic acid, 3,5-dichloro-4-hydroxy- could react with chloro-trimethyl-silane, and obtain the 3,5-dichloro-4-trimethylsiloxybenzoic acid trimethylsilyl ester. This reaction needs the reagent of triethylamine, and the solvent of toluene. The yield is 94 %. In addition, this reaction should be taken for 2 hours. The other condition is heating.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: Clc1cc(cc(Cl)c1O)C(=O)O
2.InChI: InChI=1/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
3.InChIKey: AULKDLUOQCUNOK-UHFFFAOYAH

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 650mg/kg (650mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) Journal of Medicinal and Pharmaceutical Chemistry. Vol. 2, Pg. 213, 1960.