CAS 5460-31-1 | 2-Methyl-3-nitrophenol | CAS Number 5460-31-1

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5460-31-1 | 2-Methyl-3-nitrophenol

CAS No: 5460-31-1 Catalog No: AG003HMQ MDL No:MFCD00007241

Product Description

Catalog Number:

AG003HMQ

Chemical Name:

2-Methyl-3-nitrophenol

CAS Number:

5460-31-1

Molecular Formula:

C7H7NO3

Molecular Weight:

153.1354

MDL Number:

MFCD00007241

IUPAC Name:

2-methyl-3-nitrophenol

InChI:

InChI=1S/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3

InChI Key:

GAKLFAZBKQGUBO-UHFFFAOYSA-N

SMILES:

[O-][N+](=O)c1cccc(c1C)O

EC Number:

226-739-0

NSC Number:

25009

Properties

Complexity:

154

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

153.043g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

153.137g/mol

Monoisotopic Mass:

153.043g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

66A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.1

Literature

Title	Journal
Vibrational study, first hyperpolarizability and HOMO-LUMO analyses on the structure of 2-hydroxy-6-nitro toluene.	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120601
Spatial and geographical variations of urban, suburban and rural atmospheric concentrations of phenols and nitrophenols.	Environmental science and pollution research international 20060301
Difficult macrocyclizations: new strategies for synthesizing highly strained cyclic tetrapeptides.	Organic letters 20030724