CAS 3113-71-1 | 3-Methyl-4-nitrobenzoic acid | CAS Number 3113-71-1

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3113-71-1 | 3-Methyl-4-nitrobenzoic acid

CAS No: 3113-71-1 Catalog No: AG003JQ3 MDL No:MFCD00007168

Product Description

Catalog Number:

AG003JQ3

Chemical Name:

3-Methyl-4-nitrobenzoic acid

CAS Number:

3113-71-1

Molecular Formula:

C8H7NO4

Molecular Weight:

181.1455

MDL Number:

MFCD00007168

IUPAC Name:

3-methyl-4-nitrobenzoic acid

InChI:

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

InChI Key:

XDTTUTIFWDAMIX-UHFFFAOYSA-N

SMILES:

OC(=O)c1ccc(c(c1)C)[N+](=O)[O-]

EC Number:

221-479-4

UNII:

ELP258JXH0

NSC Number:

28455

UN Number:

2811

Properties

Complexity:

223

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:

83.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.4

Literature

Title	Journal
Vibrational spectroscopic studies, molecular orbital calculations and chemical reactivity of 6-nitro-m-toluic acid.	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120615
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501