4-Formyl-3-nitrobenzoic acid

CAT: 0127-OR1040046-01Size: 250 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-OR1040046-01Size:250 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

604000-99-9

MDL Number

MFCD18826156

Purity

98%

Smiles

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

Chemical Information

4-Formyl-3-nitrobenzoic acid

CAS Number	604000-99-9
PubChem CID	18462627
IUPAC Name	4-formyl-3-nitrobenzoic acid
Molecular Formula	C8H5NO5
Molecular Weight	195.13
XLogP	1.2
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	259

SMILES

C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])C=O

InChI

InChI=1S/C8H5NO5/c10-4-6-2-1-5(8(11)12)3-7(6)9(13)14/h1-4H,(H,11,12)

InChIKey

NGLYFQZZXYWIRA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 604000-99-9

CID: 18462627

Formula: C8H5NO5

MW: 195.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	195.13
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	195.01677226
Monoisotopic Mass	195.01677226
Topological Polar Surface Area	100 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	259
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
OR72159	3-Formyl-4-nitrobenzoic acid
OR55237-01	3-Formyl-2-nitrobenzoic acid
OR1064797-01	2-Formyl-5-Nitrobenzoic acid
OR72161	5-Formyl-2-nitrobenzoic acid
BUP15790-01	4-Nitrobenzoic acid
OR48269-01	4-Nitrobenzoic acid
OR1059943-01	3- (Methoxycarbonyl) -4-nitrobenzoic acid
PC4399-01	3-Fluoro-4-nitrobenzoic acid
OR11224-01	4- (Methoxycarbonyl) -3-nitrobenzoic acid
OR22139-01	4-Hydroxy-3-nitrobenzoic acid

Catalog	Name
EZA00099-01	4-Formyl-3-nitrobenzoic acid
TRC-N493550-250G	4-Nitrobenzoic Acid
3124275	S P-Nitrobenzoic acid (4-Nitrobenzoic acid)
M28690-01	4-Chloro-3-nitrobenzoic acid
XLC59382-01	3- (Methylsulfanyl) -4-nitrobenzoic acid
VEA32165-01	4- (Butylamino) -3-nitrobenzoic acid
FF70536-01	3-Fluoro-4-nitrobenzoic acid
FC71155-01	3-Chloro-4-nitrobenzoic acid
AEC54003-01	3-Cyano-4-nitrobenzoic acid
TRC-M266155-1G	4-(Methylamino)-3-nitrobenzoic Acid