tert-Butyl 4-Nitrobenzoate - CAS 19756-72-0

Catalog:	BB015271
Product Name:	tert-Butyl 4-Nitrobenzoate
CAS:	19756-72-0
Synonyms:	4-nitrobenzoic acid tert-butyl ester; tert-butyl 4-nitrobenzoate

Technical Data

Patents

Computed Properties

IUPAC Name:	tert-butyl 4-nitrobenzoate
Description:	tert-Butyl 4-Nitrobenzoate (CAS# 19756-72-0 ) is a useful research chemical.
Molecular Weight:	223.23
Molecular Formula:	C11H13NO4
Canonical SMILES:	CC(C)(C)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI:	InChI=1S/C11H13NO4/c1-11(2,3)16-10(13)8-4-6-9(7-5-8)12(14)15/h4-7H,1-3H3
InChI Key:	ADMFDTHMUXRMJQ-UHFFFAOYSA-N
Boiling Point:	328.1 °C at 760 mmHg
Density:	1.182 g/cm³
MDL:	MFCD00969412
LogP:	3.07330

Publication Number	Title	Priority Date
CN-113195497-A	Novel imidazopyrazine derivatives	20181217
CN-113195498-A	Novel imidazopyrazine derivatives	20181217
CN-113226469-A	Imidazopyrazine derivatives as antibacterial agents	20181217
KR-20150038295-A	Derivatives of azaindazole or diazaindazole type for treating pain	20120727
KR-101923751-B1	Derivatives of azaindazole or diazaindazole type as medicament	20110127

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Complexity:	269
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	223.0844579
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	223.0844579
Rotatable Bond Count:	3
Topological Polar Surface Area:	72.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9