CAS No.56961-25-2,4-AMINO-3,5-DICHLOROBENZOIC ACID Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	56961-25-2
Name:	4-AMINO-3,5-DICHLOROBENZOIC ACID
Article Data:	16

Formula:	C₇H₅Cl₂NO₂
Molecular Weight:	206.028
Synonyms:	3,5-Dichloro-4-aminobenzoicacid;NSC 100894;
EINECS:	260-468-9
Density:	1.607 g/cm³
Melting Point:	290-293 °C(lit.)
Boiling Point:	344.2 °C at 760 mmHg
Flash Point:	162 °C
Appearance:	Cream powder
Hazard Symbols:	Xn,Xi
Risk Codes:	36/37/38-20/21/22
Safety:	26-36
PSA:	63.32000
LogP:	2.85500

Synthetic route

: 150-13-0
4-amino-benzoic acid

: 56961-25-2
4-amino-3,5-dichlorobenzoic acid

Conditions

Conditions	Yield
With hydrogenchloride; dihydrogen peroxide; acetic acid In water at 60℃; for 4h; Solvent;	60%
With sulfuryl dichloride In acetic acid at 60℃; for 1.41667h;	45%
With sulfuryl dichloride; acetic acid
With sulfuryl dichloride; chloroform
With hydrogenchloride; potassium chlorate; sodium acetate; acetic acid

: 881180-72-9
N-(3.5-dichloro-4-amino-benzoyl)-L-glutamic acid

A: 56961-25-2
4-amino-3,5-dichlorobenzoic acid

B: 149-87-1
Pyroglutamic acid

Conditions

Conditions	Yield
at 240℃;

: 98588-83-1
3,5-dichloro-4-acetamidobenzoic acid

: 56961-25-2
4-amino-3,5-dichlorobenzoic acid

Conditions

Conditions	Yield
With sodium hydroxide

: 150-13-0
4-amino-benzoic acid

A: 56961-25-2
4-amino-3,5-dichlorobenzoic acid

B: 634-93-5
2,4,6-trichloroaniline

Conditions

Conditions	Yield
With chlorine; acetic acid

: 62-23-7
4-nitro-benzoic acid

: 56961-25-2
4-amino-3,5-dichlorobenzoic acid

Conditions

Conditions	Yield
With aluminium trichloride; sodium chloride; tin(ll) chloride

: 556-08-1
p-(acetylamino)benzoic acid

A: 56961-25-2
4-amino-3,5-dichlorobenzoic acid

B: 2486-71-7
4-amino-3-chlorobenzoic acid

Conditions

Conditions	Yield
With hydrogenchloride; chlorine; acetic acid 1.) RT, overnight, 2) reflux, 30 min; Multistep reaction. Title compound not separated from byproducts;	A n/a B 85 % Spectr.
With hydrogenchloride; chlorine; acetic acid 1.) RT, overnight, 2.) reflux, 30 min; Yield given. Multistep reaction;

: 94-09-7
p-aminoethylbenzoate

: 56961-25-2
4-amino-3,5-dichlorobenzoic acid

Conditions

Conditions	Yield
(i) aq. H2O2, aq. HCl, (ii) aq. NaOH; Multistep reaction;

: 7782-50-5
chlorine

: 150-13-0
4-amino-benzoic acid

: 64-19-7
acetic acid

A: 56961-25-2
4-amino-3,5-dichlorobenzoic acid

B: 634-93-5
2,4,6-trichloroaniline

Conditions

Conditions	Yield
at 20℃;

...Expand

: 7647-01-0
hydrogenchloride

: 150-13-0
4-amino-benzoic acid

potassium chlorate: potassium chlorate

A: 56961-25-2
4-amino-3,5-dichlorobenzoic acid

B: 634-93-5
2,4,6-trichloroaniline

...Expand

: 556-08-1
p-(acetylamino)benzoic acid

: 56961-25-2
4-amino-3,5-dichlorobenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: acetic acid; chlorine 2: aqueous NaOH View Scheme

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Specification

The CAS registry number of Benzoic acid,4-amino-3,5-dichloro- is 56961-25-2. Its EINECS registry number is 260-468-9. The IUPAC name is 4-amino-3,5-dichlorobenzoic acid. In addition, the molecular formula is C₇H₅Cl₂NO₂ and the molecular weight is 206.03. It is also called 3,5-dichloro-4-aminobenzoicacid. What's more, it is a kind of cream powder and belongs to the classes of Aminoacid; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Aromatic Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives.

Physical properties about this chemical are: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 13.69; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 91.76; (8)ACD/KOC (pH 7.4): 2.74; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 47.2 cm³; (15)Molar Volume: 128.1 cm³; (16)Polarizability: 18.71 ×10^-24cm³; (17)Surface Tension: 67.2 dyne/cm; (18)Density: 1.607 g/cm³; (19)Flash Point: 162 °C; (20)Enthalpy of Vaporization: 62.07 kJ/mol; (21)Boiling Point: 344.2 °C at 760 mmHg; (22)Vapour Pressure: 2.56E-05 mmHg at 25°C.

Preparation of Benzoic acid,4-amino-3,5-dichloro-: it can be prepared by 4-amino-benzoic acid. This reaction will need reagent SO₂Cl₂ and solvent acetic acid. The reaction time is 85 minutes at reaction temperature of 60 °C. The yield is about 45%.

Uses of Benzoic acid,4-amino-3,5-dichloro-: it can be used to get 4-amino-3,5-dichloro-benzoyl chloride. This reaction will need reagent PCl₅ and solvent chlorobenzene. The yield is about 68.8% at reaction temperature of 90 °C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. And it is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. 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: Clc1cc(cc(Cl)c1N)C(=O)O
(2)InChI: InChI=1/C7H5Cl2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)
(3)InChIKey: UHXYYTSWBYTDPD-UHFFFAOYAX

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	4618mg/kg (4618mg/kg)	LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION GASTROINTESTINAL: ULCERATION OR BLEEDING FROM SMALL INTESTINE GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 741, 1984.