4,4'-Azanediyldibenzoic acid

CAT: 0127-OR1041592-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR1041592-01Size:1 g

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CAS Number

20800-00-4

MDL Number

MFCD06408338

Purity

98%

Smiles

O=C(O)C1=CC=C(NC2=CC=C(C=C2)C(O)=O)C=C1

Chemical Information

4,4'-Iminodibenzoic acid

CAS Number	20800-00-4
PubChem CID	4712246
IUPAC Name	4-(4-carboxyanilino)benzoic acid
Molecular Formula	C14H11NO4
Molecular Weight	257.24
XLogP	3.5
Topological Polar Surface Area	86.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	19
Formal Charge	0
Complexity	296

SMILES

C1=CC(=CC=C1C(=O)O)NC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C14H11NO4/c16-13(17)9-1-5-11(6-2-9)15-12-7-3-10(4-8-12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)

InChIKey

JGFIUFCBEWNBDN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 20800-00-4

CID: 4712246

Formula: C14H11NO4

MW: 257.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	257.24
XLogP3	3.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	257.06880783
Monoisotopic Mass	257.06880783
Topological Polar Surface Area	86.6 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	296
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	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1029238-01	2,2'-Azanediyldibenzoic Acid
OR1048070-01	4,4',4''-Phosphanetriyltribenzoic acid
OR91009-01	4,4',4''-Phosphoryltribenzoic acid
OR1001790-01	4,4',4'',4'''-Silanetetrayltetrabenzoic acid
PC3392-01	4,4,4-Trifluorocrotonic acid
OR73423-01	4,4',4''-Nitrilotribenzoic acid
OR0757	4,4,4-Trichlorobutyric acid
OR1011274-01	4,4',4'',4'''-Methanetetrayltetrabenzoic Acid
PC7292-01	4,4,4-Trifluorobutanoic acid
OR1058354-01	4,4-Dimethylcyclohexanecarboxylic acid

Catalog	Name
sc-277680	4,4,4-Trichlorobutyric acid
FN31014-01	4,4',4''-Nitrilotribenzoic acid
sc-262191	4,4,4-Trifluorobutyric acid
MBS6028591-01	4-Mercaptophenylbutyric Acid (4-(4-Mercaptophenyl)butyric Acid)
M2952-64	4-Mercaptophenylbutyric Acid (4- (4-Mercaptophenyl) butyric Acid)
FD54832-01	4,4'-Dibenzoic acid
FD22559-01	4,4'-Dithiobisbenzoic acid
433558-01	4,4'-Biphenyldiboronic acid
009528	4,4-Difluorocyclohexanecarboxylic Acid
TRC-D494315-2.5G	4,4'-Dithiobisphenylbutyric Acid