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Aniline Hydrogen Phthalate - >98.0%(T), high purity , CAS No.50930-79-5
Basic Description
Synonyms
EINECS 256-856-2 | Phthalic acid Aniline salt | DTXSID8068599 | FT-0741527 | Aniline Phthalate | ANILINE HYDROGEN PHTHALATE | Phthalic acid, compound with aniline (1:1) | AKOS015903018 | P0284 | aniline;phthalic acid | LS-14282 | Phthalic Acid Monoaniline
Specifications & Purity
≥98%(T)
Shipped In
Normal
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
Benzoyl derivatives Aniline and substituted anilines Dicarboxylic acids and derivatives Carboxylic acids Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Not available
Substituents
Benzoic acid - Benzoyl - Aniline or substituted anilines - Dicarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
488188461
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488188461
IUPAC Name
aniline;phthalic acid
INCHI
InChI=1S/C8H6O4.C6H7N/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-6-4-2-1-3-5-6/h1-4H,(H,9,10)(H,11,12);1-5H,7H2
InChIKey
QGPZXNSBZMHHSR-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)N.C1=CC=C(C(=C1)C(=O)O)C(=O)O
Isomeric SMILES
C1=CC=C(C=C1)N.C1=CC=C(C(=C1)C(=O)O)C(=O)O
Molecular Weight
259.26
Reaxy-Rn
3777765
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3777765&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in Methanol
Melt Point(°C)
160 °C
Molecular Weight
259.260 g/mol
XLogP3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
259.084 Da
Monoisotopic Mass
259.084 Da
Topological Polar Surface Area
101.000 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
223.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
2
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C2123170