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Basic Information

Molecular Structure:
CAS No.:	1863-63-4
Name:	Ammonium benzoate
Article Data:	5

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

Synthetic route

: 22415-91-4
1,2,3,4,6-penta-O-benzoyl-α-D-glucopyranose

A: 15356-13-5
1,1-bis(benzamido)-6-O-benzoyl-1-deoxy-D-glucitol

B: 1863-63-4
ammonium benzoate

C: 116143-85-2
N-benzoyl-6-O-benzoyl-α-D-glucofuranosylamine

D: 116143-92-1
N-benzoyl-3,6-di-O-benzoyl-α-D-glucofuranosylamine

Conditions

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%

...Expand

: 1863-63-4
ammonium benzoate

: zirconium(IV)

: zirconium benzoate

Conditions

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%

: 1863-63-4
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

: Benzoic acid (1aS,2R,3S,3aR,6aS,6bR)-3-hydroxy-5,5-dimethyl-1-(toluene-4-sulfonyl)-hexahydro-4,6-dioxa-1-aza-cyclopropa[e]inden-2-yl ester

Conditions

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%

: 1863-63-4
ammonium benzoate

: silver nitrate

: 532-31-0
silver benzoate

Conditions

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%

: 22415-91-4
1,2,3,4,6-penta-O-benzoyl-α-D-glucopyranose

A: 15356-13-5
1,1-bis(benzamido)-6-O-benzoyl-1-deoxy-D-glucitol

B: 1863-63-4
ammonium benzoate

C: 116143-85-2
N-benzoyl-6-O-benzoyl-α-D-glucofuranosylamine

D: 116143-92-1
N-benzoyl-3,6-di-O-benzoyl-α-D-glucofuranosylamine

Conditions

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%

...Expand

: 1863-63-4
ammonium benzoate

: zirconium(IV)

: zirconium benzoate

Conditions

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%

: 1863-63-4
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

: Benzoic acid (1aS,2R,3S,3aR,6aS,6bR)-3-hydroxy-5,5-dimethyl-1-(toluene-4-sulfonyl)-hexahydro-4,6-dioxa-1-aza-cyclopropa[e]inden-2-yl ester

Conditions

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%

: 1863-63-4
ammonium benzoate

: silver nitrate

: 532-31-0
silver benzoate

Conditions

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%

: 1863-63-4
ammonium benzoate

: (1S*,2R*,3aR*,8S*,11R*,11aR*,12S*)-12-(tert-butyldimethylsiloxy)-11,11a-epoxydodecahydro-2-methyl-3a,8-methano-3aH-cyclopentacyclodecen-1-ol

: Benzoic acid (1R,3R,4S,5R,6S,9S,14S)-14-(tert-butyl-dimethyl-silanyloxy)-4,5-dihydroxy-3-methyl-tricyclo[7.4.1.01,5]tetradec-6-yl ester

Conditions

Conditions	Yield
With titanium(IV) isopropylate In tetrahydrofuran for 28h;	80%

: nickel(II) nitrate hexahydrate

: 7732-18-5
water

: 1863-63-4
ammonium benzoate

: 13362-78-2
trans-1,2-bis(pyridin-4-yl)ethene

: 67-64-1
acetone

: [Ni(II)(benzoate)2(μ-trans-1,2-bis(4-pyridyl)ethene)1.5(H2O)]*acetone

Conditions

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%

...Expand

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

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%.

Ammonium benzoate can be used to produce benzoic acid 5-benzyloxymethyl-4-hydroxy-5-methoxy-tetrahydro-furan-3-yl ester at the temperature of 80 °C

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.