CAS 619-50-1 | Methyl 4-nitrobenzoate | CAS Number 619-50-1

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619-50-1 | Methyl 4-nitrobenzoate

CAS No: 619-50-1 Catalog No: AG003RW3 MDL No:MFCD00007350

Product Description

Catalog Number:

AG003RW3

Chemical Name:

Methyl 4-nitrobenzoate

CAS Number:

619-50-1

Molecular Formula:

C8H7NO4

Molecular Weight:

181.1455

MDL Number:

MFCD00007350

IUPAC Name:

methyl 4-nitrobenzoate

InChI:

InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3

InChI Key:

YOJAHJGBFDPSDI-UHFFFAOYSA-N

SMILES:

COC(=O)c1ccc(cc1)[N+](=O)[O-]

EC Number:

210-599-2

UNII:

NMN8CTH864

NSC Number:

4137

Properties

Complexity:

203

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

181.038g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

181.147g/mol

Monoisotopic Mass:

181.038g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

72.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9

Literature

Title	Journal
Isopropyl 4-nitro-benzoate.	Acta crystallographica. Section E, Structure reports online 20111001
2-Chloro-ethyl 4-nitro-benzoate.	Acta crystallographica. Section E, Structure reports online 20101101
Methyl 4-nitro-benzoate.	Acta crystallographica. Section E, Structure reports online 20091201
3,4-Diamino-pyridinium 4-nitro-benzoate-4-nitro-benzoic acid (1/1).	Acta crystallographica. Section E, Structure reports online 20090801
Isomorphous brucinium 4-nitrobenzoate methanol solvate and brucinium 4-nitrobenzoate dihydrate.	Acta crystallographica. Section C, Crystal structure communications 20070201