Isopropyl 4-nitrobenzoate

CAT: 0127-OR1007063-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1007063-01Size:100 mg

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CAS Number

13756-40-6

Purity

97%

Smiles

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

Chemical Information

Isopropyl 4-nitrobenzoate

CAS Number	13756-40-6
PubChem CID	242282
IUPAC Name	propan-2-yl 4-nitrobenzoate
Molecular Formula	C10H11NO4
Molecular Weight	209.20
XLogP	3
Topological Polar Surface Area	72.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	238

SMILES

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

InChI

InChI=1S/C10H11NO4/c1-7(2)15-10(12)8-3-5-9(6-4-8)11(13)14/h3-7H,1-2H3

InChIKey

JSZSPHFHMMXJEU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13756-40-6

CID: 242282

Formula: C10H11NO4

MW: 209.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	209.20
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	209.06880783
Monoisotopic Mass	209.06880783
Topological Polar Surface Area	72.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	238
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
OR55336-01	Isopropyl 5-chloro-4-methyl-2-nitrobenzoate
OR52185-01	Ethyl 4-nitrobenzoate
OR1014816-01	Potassium 4-Nitrobenzoate
OR922109-01	Methyl 4-nitrobenzoate
OR1063288-01	4-Nitrophenyl 4-nitrobenzoate
OR1038727-01	Butyl 4-nitrobenzoate
OR1014994-01	Sodium 4-Nitrobenzoate
OR1039927-01	2-Ethylhexyl 4-nitrobenzoate
OR27668	Sodium 4-nitrobenzoate hydrate
OR80444-01	Tert-Butyl 4-nitrobenzoate

Catalog	Name
sc-481490	Methyl 5-bromo-4-isopropyl-2-nitrobenzoate
FI66945-01	4-Isopropyl-4'-methylchalcone
FI140627-01	Isopropyl 4-methylbenzenesulfonate
HY-W016491-01	Isopropyl 4-hydroxybenzoate
TRC-I570485-500MG	Isopropyl 4-Bromobutanoate
TRC-I900680-2.5G	Isopropyl 4-Chlorobutyrate
AR-I03163-01	Isopropyl 4-acetylbenzoate
452649-01	Isopropyl 4-aminobenzamide
TRC-I900655-5G	Isopropyl 4-Aminobenzoate
FI179605-01	Isopropyl 4-chlorobutanoate