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Name |
4-Amino-3,5-dichlorobenzoic acid |
EINECS | 260-468-9 |
CAS No. | 56961-25-2 | Density | 1.607 g/cm3 |
PSA | 63.32000 | LogP | 2.85500 |
Solubility | N/A | Melting Point |
290-293 °C(lit.) |
Formula | C7H5Cl2NO2 | Boiling Point | 344.2 °C at 760 mmHg |
Molecular Weight | 206.028 | Flash Point | 162 °C |
Transport Information | N/A | Appearance | Cream powder |
Safety | 26-36 | Risk Codes | 36/37/38-20/21/22 |
Molecular Structure | Hazard Symbols | Xn,Xi | |
Synonyms |
3,5-Dichloro-4-aminobenzoicacid;NSC 100894; |
Article Data | 16 |
4-amino-benzoic acid
4-amino-3,5-dichlorobenzoic acid
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 |
N-(3.5-dichloro-4-amino-benzoyl)-L-glutamic acid
A
4-amino-3,5-dichlorobenzoic acid
B
Pyroglutamic acid
Conditions | Yield |
---|---|
at 240℃; |
3,5-dichloro-4-acetamidobenzoic acid
4-amino-3,5-dichlorobenzoic acid
Conditions | Yield |
---|---|
With sodium hydroxide |
4-amino-benzoic acid
A
4-amino-3,5-dichlorobenzoic acid
B
2,4,6-trichloroaniline
Conditions | Yield |
---|---|
With chlorine; acetic acid |
4-nitro-benzoic acid
4-amino-3,5-dichlorobenzoic acid
Conditions | Yield |
---|---|
With aluminium trichloride; sodium chloride; tin(ll) chloride |
p-(acetylamino)benzoic acid
A
4-amino-3,5-dichlorobenzoic acid
B
4-amino-3-chlorobenzoic acid
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; |
p-aminoethylbenzoate
4-amino-3,5-dichlorobenzoic acid
Conditions | Yield |
---|---|
(i) aq. H2O2, aq. HCl, (ii) aq. NaOH; Multistep reaction; |
chlorine
4-amino-benzoic acid
acetic acid
A
4-amino-3,5-dichlorobenzoic acid
B
2,4,6-trichloroaniline
Conditions | Yield |
---|---|
at 20℃; |
hydrogenchloride
4-amino-benzoic acid
A
4-amino-3,5-dichlorobenzoic acid
B
2,4,6-trichloroaniline
p-(acetylamino)benzoic acid
4-amino-3,5-dichlorobenzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: acetic acid; chlorine 2: aqueous NaOH View Scheme |
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. |