CAS No.3964-58-7,3-CHLORO-4-HYDROXYBENZOIC ACID Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3964-58-7
Name:	3-CHLORO-4-HYDROXYBENZOIC ACID
Article Data:	27

Formula:	C₇H₅ClO₃
Molecular Weight:	172.568
Synonyms:	4-Hydroxy-3-chlorobenzoic acid;NSC 21186;m-Chloro-p-hydroxybenzoic acid;3-Chloro-4-hydroxybenzoic acid;Benzoic acid, 3-chloro-4-hydroxy- (8CI)(9CI);3-Chloro-4-hydroxybenzoate;
EINECS:	223-574-6
Density:	1.536 g/cm³
Melting Point:	171-173 °C
Boiling Point:	330.5 °C at 760 mmHg
Flash Point:	153.7 °C
Appearance:	very slightly beige fluffy powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	57.53000
LogP:	1.74380

Synthetic route

: 99-96-7
4-hydroxy-benzoic acid

: 3964-58-7
3-chloro-4-hydroxybenzoic acid

Conditions

Conditions	Yield
With N-chloro-succinimide; titanium tetrachloride In ethyl acetate at 20℃; for 2h;	84%
With hydrogenchloride; dihydrogen peroxide In water at 45℃; for 4h;	69%
With hydrogenchloride; dihydrogen peroxide In water	67.44%

: 35852-58-5
2-chloro-4-trifluoromethylphenol

: 3964-58-7
3-chloro-4-hydroxybenzoic acid

Conditions

Conditions	Yield
With water; potassium hydroxide at 30 - 100℃; for 5h; Reagent/catalyst;	71.5%

: 56-23-5
tetrachloromethane

: 95-57-8
2-monochlorophenol

: 3964-58-7
3-chloro-4-hydroxybenzoic acid

Conditions

Conditions	Yield
With ethanol at 125 - 136℃; im geschlossenen Rohr;

: 2315-81-3
2-chloro-4-cyanophenol

: 3964-58-7
3-chloro-4-hydroxybenzoic acid

Conditions

Conditions	Yield
With sulfuric acid; water at 180℃;

: 3964-57-6
methyl 4-hydroxy-3-chlorobenzoate

: 3964-58-7
3-chloro-4-hydroxybenzoic acid

Conditions

Conditions	Yield
With potassium hydroxide

: 473-34-7
N,N-dichloro-p-toluenesulfonamide

: 99-96-7
4-hydroxy-benzoic acid

: 3964-58-7
3-chloro-4-hydroxybenzoic acid

Conditions

Conditions	Yield
With hydrogenchloride; acetic acid

: 95741-35-8
2,4-dinitrophenyl 4-hydroxy-3-chlorobenzoate

A: 51-28-5
2,4-Dinitrophenol

B: 3964-58-7
3-chloro-4-hydroxybenzoic acid

Conditions

Conditions	Yield
With water at 25℃; Rate constant; pH 7-13;

: 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

Conditions	Yield
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;

: 70679-89-9
3-chloro-4-acetoxybenzoic acid

: 3964-58-7
3-chloro-4-hydroxybenzoic acid

Conditions

Conditions	Yield
With potassium chloride; poly(ethyleneimine) In water at 25℃; Rate constant; Mechanism; Product distribution; various pH, aminolysis;

: 64-19-7
acetic acid

: 99-96-7
4-hydroxy-benzoic acid

chlorogas (1 mol ): chlorogas (1 mol )

: 3964-58-7
3-chloro-4-hydroxybenzoic acid

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Specification

The IUPAC name of 3-Chloro-4-hydroxy-MF4-Carboxy-2-chlorophenol is 3-chloro-4-hydroxybenzoic acid. With the CAS registry number 3964-58-7, it is also named as 4-Hydroxy-3-chlorobenzoic acid. The product's categories are Acids and Derivatives; Alcohols and Derivatives; API Intermediates; C7; Carbonyl Compounds; Carboxylic Acids. Besides, it is very slightly beige fluffy powder, which should be stored in sealed, dark, ventilated and dry place at room temperature. In addition, its molecular formula is C₇H₅ClO₃ and molecular weight is 172.57.

The other characteristics of this product can be summarized as: (1)EINECS: 223-574-6; (2)ACD/LogP: 2.39; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.95; (5)ACD/LogD (pH 7.4): -0.71; (6)ACD/BCF (pH 5.5): 1.4; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 17.29; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 3; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 2; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 39.95 cm³; (15)Molar Volume: 112.3 cm³; (16)Surface Tension: 66 dyne/cm; (17)Density: 1.536 g/cm³; (18)Flash Point: 153.7 °C; (19)Melting Point: 171-173 °C; (20)Enthalpy of Vaporization: 60.49 kJ/mol; (21)Boiling Point: 330.5 °C at 760 mmHg; (22)Vapour Pressure: 6.65E-05 mmHg at 25 °C; (23)Water Solubility: 1990 mg/L at 25 °C.

Uses of 3-Chloro-4-hydroxy-MF4-Carboxy-2-chlorophenol: it can react with Methanol to get 3-Chloro-4-hydroxy-benzoic acid methyl ester.

This reaction needs concd. H₂SO₄ by heating for 5 hours. The yield is 93 %.

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

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1cc(C(=O)O)ccc1O
(2)InChI: InChI=1/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
(3)InChIKey: QGNLHMKIGMZKJX-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
(5)Std. InChIKey: QGNLHMKIGMZKJX-UHFFFAOYSA-N