Name: Name:Benzene, 1,3-dimethyl-5-nitro-
Brand: Angene
SKU: AG00IMFJ
Rating: 90 (10 reviews)

Benzene, 1,3-dimethyl-5-nitro-

CAS No.:

99-12-7

Catalog Number:

AG00IMFJ

Molecular Formula:

C8H9NO2

Molecular Weight:

151.1626

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Product Description

Catalog Number:

AG00IMFJ

Chemical Name:

Benzene, 1,3-dimethyl-5-nitro-

CAS Number:

99-12-7

Molecular Formula:

C8H9NO2

Molecular Weight:

151.1626

MDL Number:

MFCD00007269

IUPAC Name:

1,3-dimethyl-5-nitrobenzene

InChI:

InChI=1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3

InChI Key:

BYFNZOKBMZKTSC-UHFFFAOYSA-N

SMILES:

Cc1cc(cc(c1)C)[N+](=O)[O-]

EC Number:

202-732-8

UNII:

5HVW2QTF0D

NSC Number:

5403

UN Number:

1665

Properties

Complexity:

143

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

151.063g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

151.165g/mol

Monoisotopic Mass:

151.063g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

45.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.5

Literature

Title	Journal
Investigation of the structural and harmonic vibrational properties of 2-nitro-, 4-nitro- and 5-nitro-m-xylene by ab initio and density functional theory.	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20091015

Properties