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CAS No.: | 1863-63-4 |
---|---|
Name: | Ammonium benzoate |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C7H9NO2 |
Molecular Weight: | 139.154 |
Synonyms: | Ammoniumbenzoate (7CI);Benzoic acid, ammonium salt (8CI,9CI);Vulnoc AB;Vulnoc ABS;Benzoic acid ammonium salt; |
EINECS: | 217-468-9 |
Density: | 1.197g/cm3 |
Melting Point: | 192-198 °C (dec.)(lit.) |
Boiling Point: | 249.3 °C at 760 mmHg |
Flash Point: | 111.4 °C |
Solubility: | soluble in water, alcohol, glycerol |
Appearance: | White crystalline powder |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 22-36/37/38 |
Safety: | 26-36 |
PSA: | 40.54000 |
LogP: | 1.70870 |
1,2,3,4,6-penta-O-benzoyl-α-D-glucopyranose
A
1,1-bis(benzamido)-6-O-benzoyl-1-deoxy-D-glucitol
B
ammonium benzoate
C
N-benzoyl-6-O-benzoyl-α-D-glucofuranosylamine
D
N-benzoyl-3,6-di-O-benzoyl-α-D-glucofuranosylamine
Conditions | Yield |
---|---|
With ammonia In 1,4-dioxane; chloroform at -60℃; for 100h; Further byproducts given; | A 29% B 17.2 mg C 11.9% D 9.6% |
Conditions | Yield |
---|---|
With ammonium acetate; ammonia In sulfuric acid addition of NH4 benzoate at boiling heat, precipitation with NH3 solution at pH=2.0-2.5, even in presence of thioglycolic acid;; | 100% |
With ammonium acetate; ammonia In nitric acid addition of NH4 benzoate at boiling heat, precipitation with NH3 solution at pH=1.0-1.5, even in presence of thioglycolic acid;; | 100% |
With ammonium acetate; ammonia In hydrogenchloride addition of NH4 benzoate at boiling heat, precipitation with NH3 solution at pH=1.0-1.5, even in presence of thioglycolic acid;; | 100% |
ammonium benzoate
Conditions | Yield |
---|---|
Stage #1: ammonium benzoate; (1aR,1bS,4aS,4bR,7aS,7bS)-3,3-Dimethyl-1-(toluene-4-sulfonyl)-hexahydro-2,4,5,7-tetraoxa-6-thia-1-aza-cyclopropa[e]-as-indacene 6,6-dioxide In N,N-dimethyl-formamide Stage #2: With sulfuric acid In tetrahydrofuran; water Further stages.; | 90% |
Conditions | Yield |
---|---|
In water dropwise addn. of a satd. aq. soln. of AgNO3 to an aq. soln. of ammonium benzoate; pptn., cooling in ice, filtration, washing (cold water, cold ethanol, ether), drying by suction; | 90% |
1,2,3,4,6-penta-O-benzoyl-α-D-glucopyranose
A
1,1-bis(benzamido)-6-O-benzoyl-1-deoxy-D-glucitol
B
ammonium benzoate
C
N-benzoyl-6-O-benzoyl-α-D-glucofuranosylamine
D
N-benzoyl-3,6-di-O-benzoyl-α-D-glucofuranosylamine
Conditions | Yield |
---|---|
With ammonia In 1,4-dioxane; chloroform at -60℃; for 100h; Further byproducts given; | A 29% B 17.2 mg C 11.9% D 9.6% |
Conditions | Yield |
---|---|
With ammonium acetate; ammonia In sulfuric acid addition of NH4 benzoate at boiling heat, precipitation with NH3 solution at pH=2.0-2.5, even in presence of thioglycolic acid;; | 100% |
With ammonium acetate; ammonia In nitric acid addition of NH4 benzoate at boiling heat, precipitation with NH3 solution at pH=1.0-1.5, even in presence of thioglycolic acid;; | 100% |
With ammonium acetate; ammonia In hydrogenchloride addition of NH4 benzoate at boiling heat, precipitation with NH3 solution at pH=1.0-1.5, even in presence of thioglycolic acid;; | 100% |
ammonium benzoate
Conditions | Yield |
---|---|
Stage #1: ammonium benzoate; (1aR,1bS,4aS,4bR,7aS,7bS)-3,3-Dimethyl-1-(toluene-4-sulfonyl)-hexahydro-2,4,5,7-tetraoxa-6-thia-1-aza-cyclopropa[e]-as-indacene 6,6-dioxide In N,N-dimethyl-formamide Stage #2: With sulfuric acid In tetrahydrofuran; water Further stages.; | 90% |
Conditions | Yield |
---|---|
In water dropwise addn. of a satd. aq. soln. of AgNO3 to an aq. soln. of ammonium benzoate; pptn., cooling in ice, filtration, washing (cold water, cold ethanol, ether), drying by suction; | 90% |
ammonium benzoate
Conditions | Yield |
---|---|
With titanium(IV) isopropylate In tetrahydrofuran for 28h; | 80% |
Conditions | Yield |
---|---|
In water; acetone aq. soln. of NH4C6H5COO and Ni salt carefully layered by acetone soln. of C12H10N2; crystd. for a few d; elem. anal., detd. by TGA, powder XRD; | 77.2% |
The Ammonium benzoate, with the CAS registry number 1863-63-4, is also known as Benzoic acid ammonium salt. It is a white solid, is the ammonium salt of benzoic acid. It belongs to the product categories of Building Blocks; Carbonyl Compounds; Carboxylic Acid Salts; Chemical Synthesis; Organic Building Blocks. Its EINECS number is 217-468-9. This chemical's molecular formula is C7H9NO2 and molecular weight is 139.15. What's more, its systematic name is Ammonium benzoate. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices. This chemical is commonly used as industrial preservative and analytical reagent for various elements.
Physical properties of Ammonium benzoate are: (1)ACD/LogP: 1.895; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): -0.98; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 12.43; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 Å2; (13)Flash Point: 111.4 °C; (14)Enthalpy of Vaporization: 51.4 kJ/mol; (15)Boiling Point: 249.3 °C at 760 mmHg; (16)Vapour Pressure: 0.0122 mmHg at 25°C.
Preparation: this chemical can be prepared by benzoic acid and ammonia water by heating.
Uses of Ammonium benzoate: it can be used to produce benzoic acid 5-benzyloxymethyl-4-hydroxy-5-methoxy-tetrahydro-furan-3-yl ester at the temperature of 80 °C. It will need solvent dimethylformamide with the reaction time of 24 hours. The yield is about 70%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-]C(=O)c1ccccc1.[NH4+]
(2)Std. InChI: InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3
(3)Std. InChIKey: VWSRWGFGAAKTQG-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 235mg/kg (235mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 75, 1986. |
rabbit | LDLo | intravenous | 400mg/kg (400mg/kg) | BEHAVIORAL: EXCITEMENT | Journal of Pharmacology and Experimental Therapeutics. Vol. 44, Pg. 81, 1932. |
rat | LD50 | oral | 825mg/kg (825mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 75, 1986. |