Aniline Hydrogen Phthalate

CAT: 0127-OR1078217Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR1078217Size:25 g

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CAS Number

50930-79-5

Synonyms

Aniline Phthalate / Phthalic Acid Monoaniline Salt

MDL Number

MFCD00042034

Purity

>98.0%

Smiles

C1=CC=C (C=C1) N.C1=CC=C (C (=C1) C (=O) O) C (=O) O

Chemical Information

1,2-Benzenedicarboxylic acid, compd. with benzenamine (1:1)

CAS Number	50930-79-5
PubChem CID	170940
IUPAC Name	aniline;phthalic acid
Molecular Formula	C14H13NO4
Molecular Weight	259.26
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	223

SMILES

C1=CC=C(C=C1)N.C1=CC=C(C(=C1)C(=O)O)C(=O)O

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

Chemical Structure

2D Structure

CAS: 50930-79-5

CID: 170940

Formula: C14H13NO4

MW: 259.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	259.26
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	259.08445790
Monoisotopic Mass	259.08445790
Topological Polar Surface Area	101 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	223
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
OR1077935	Cholesterol Hydrogen Phthalate
OR1028015-01	Sodium Hydrogen Phthalate Hemihydrate
IN13151	Calcium Phthalate
BUP19902	Dimethyl phthalate
BUP17640	Monobenzyl phthalate
BUP17288-01	Dibutyl phthalate
OR1012823-01	Dibenzyl Phthalate
OR1012968-01	Dinonyl Phthalate
OR1013910-01	Monohexyl Phthalate
BUP06849	Diethyl phthalate

Catalog	Name
sc-394393	Aniline phthalate
AAA82727-01	Sodium hydrogen phthalate
40000040-2	Potassium Hydrogen Phthalate
sc-486451	Cholesterol Hydrogen Phthalate
sc-396331	Glycolyl Hydrogen Phthalate
C20980-01	Cholesteryl hydrogen phthalate
YC43910	Cellulose acetate hydrogen phthalate
HY-Y0037R-01	Potassium hydrogen phthalate (Standard)
MBS635331-01	Potassium Hydrogen Phthalate (KHP)
3124385	S Potassium hydrogen phthalate