AMMONIUM BENZOATE

General Information

Mainterm	AMMONIUM BENZOATE
CAS Reg.No.(or other ID)	1863-63-4
Regnum	175.105

From www.fda.gov

Computed Descriptors

2D Structure
CID	15830
IUPAC Name	azanium;benzoate
InChI	InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3
InChI Key	VWSRWGFGAAKTQG-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)C(=O)[O-].[NH4+]
Molecular Formula	C7H9NO2
Wikipedia	ammonium benzoate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	139.154
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	98.0
CACTVS Substructure Key Fingerprint	A A A D c c B i M A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G g A Q A A A A D A C A m A A w C I A A A A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A F R C A M Q A k w A E I i Y e I y C C O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	41.1
Monoisotopic Mass	139.063
Exact Mass	139.063
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acids
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic nitrogen compounds Organic oxides Organooxygen compounds Benzoyl derivatives Carboxylic acids Organic salts Carboxylic acid salts
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoic acid - Benzoyl - Carboxylic acid salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

From ClassyFire