4,4'-Dinitrodiphenic acid

CAT: 0127-OR72653-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR72653-01Size:250 mg

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CAS Number

20246-81-5

Synonyms

4,4'-Dinitro- (1,1'-biphenyl) -2,2'-dicarboxylic acid, 2- (2-carboxy-4-nitrophenyl) -5-nitrobenzoic acid, 4,4'-Dinitrobiphenyl-2,2'-dicarboxylic acid

MDL Number

MFCD21337356

Purity

97%

Smiles

C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O

Storage Conditions

Store at 2-8°C

Chemical Information

(1,1'-Biphenyl)-2,2'-dicarboxylic acid, 4,4'-dinitro-

CAS Number	20246-81-5
PubChem CID	97509
IUPAC Name	2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid
Molecular Formula	C14H8N2O8
Molecular Weight	332.22
XLogP	2.3
Topological Polar Surface Area	166
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	24
Formal Charge	0
Complexity	492

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C14H8N2O8/c17-13(18)11-5-7(15(21)22)1-3-9(11)10-4-2-8(16(23)24)6-12(10)14(19)20/h1-6H,(H,17,18)(H,19,20)

InChIKey

CDYUHLLQUAYYHD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 20246-81-5

CID: 97509

Formula: C14H8N2O8

MW: 332.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	332.22
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	332.02806522
Monoisotopic Mass	332.02806522
Topological Polar Surface Area	166 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	492
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
OR4901-01	4,4'-Dinitrodiphenyl ether
PC3392-01	4,4,4-Trifluorocrotonic acid
OR73423-01	4,4',4''-Nitrilotribenzoic acid
OR0757	4,4,4-Trichlorobutyric acid
PC7292-01	4,4,4-Trifluorobutanoic acid
OR1011274-01	4,4',4'',4'''-Methanetetrayltetrabenzoic Acid
OR1001790-01	4,4',4'',4'''-Silanetetrayltetrabenzoic acid
OR1048070-01	4,4',4''-Phosphanetriyltribenzoic acid
OR91009-01	4,4',4''-Phosphoryltribenzoic acid
OR1078760-01	4,4'-Isopropylidenediphenoxyacetic Acid

Catalog	Name
sc-277680	4,4,4-Trichlorobutyric acid
sc-262191	4,4,4-Trifluorobutyric acid
FN31014-01	4,4',4''-Nitrilotribenzoic acid
M2952-64	4-Mercaptophenylbutyric Acid (4- (4-Mercaptophenyl) butyric Acid)
MBS6028591-01	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
39	4,4'-Oxybisbenzoic acid