CAS 99-12-7 1,3-Dimethyl-5-nitrobenzene (HCID 7426)

Substructure search Find similar structures

Basic information

CAS: 99-12-7
Standard SMILES: Cc1cc(C)cc([N+](=O)[O-])c1
InChIKey: BYFNZOKBMZKTSC-UHFFFAOYSA-N
Molecular formula: C8H9NO2
Average molar mass: 151.16 g/mol
Monoisotopic mass: 151.06332853

Overview

1,3-dimethyl-5-nitrobenzene appears as needles or yellow crystalline solid. (NTP, 1992)

Names & identifiers

Preferred name: 1,3-Dimethyl-5-nitrobenzene
IUPAC: 1,3-dimethyl-5-nitrobenzene
English name: Nitroxylol
Molecular formula: C8H9NO2
Molecular weight: 151.16

Names & synonyms

5-Nitro-m-xylene1,3-DIMETHYL-5-NITROBENZENE99-12-7CCRIS 3121DTXSID70251365-Methyl-3-nitrotolueneUNII-5HVW2QTF0D5HVW2QTF0DNSC 5403EINECS 202-732-8NSC-54031-NITRO-3,5-DIMETHYLBENZENE

Show more names

Nitroxylol5-NITRO-META-XYLENE5-Nitro-m-xylene,97%5-NITRO-M-XYLENE, 99+%5-Nitro-1,3-dimethylbenzene

DTXCID005136RefChem:72719BYFNZOKBMZKTSC-UHFFFAOYSA-NInChI=1/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,5-DimethylnitrobenzeneBenzene, 1,3-dimethyl-5-nitro-3,5-Dimethyl-1-nitrobenzenem-Xylene, 5-nitro-

Database identifiers

CAS: 99-12-7
PubChem CID: 7426
DTXSID: DTXSID7025136
ChEMBL: CHEMBL1482629
UNII: 5HVW2QTF0D
EC Number: 202-732-8
Nikkaji: J95.096C

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 143

Experimental & physicochemical properties

Solubilityless than 1 mg/mL at 59 °F (NTP, 1992)

Boiling Point484 °F at 760 mmHg (NTP, 1992)

Melting Point162 to 165 °F (NTP, 1992)

Physical Description1,3-dimethyl-5-nitrobenzene appears as needles or yellow crystalline solid. (NTP, 1992)

Physicochemical properties

Melting point: 72 · 72-74 °C(lit.)
Boiling point: 273 °C739 · 273 °C739 mm Hg(lit.)
Density: 1.1446 · 1.1446 (estimate)
refractive index: 1.5359 · 1.5359 (estimate)
Flash point: 273 °C · 273°C
form: powder to crystal
color: Light orange to Yellow to Green
Water Solubility: Insoluble in water.

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (88.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

DOT LabelPoison

Fire HazardsFlash point data for this compound is not available, but it is probably combustible. (NTP, 1992)

Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes and mucous membranes.

Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic

Reactivity Profile1,3-DIMETHYL-5-NITROBENZENE is incompatible with strong oxidizing agents and strong bases.

Air and Water ReactionsInsoluble in water.

Safety & protection

Fire FightingFires involving this compound can be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)

First Aid · 1 item

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1,3-dimethyl-5-nitro-: ACTIVE

Applications

Uses5-Nitro-m-xylene was used in aerobic oxidation of aromatic anilines to aromatic azo compounds using gold nanoparticles supported on TiO2 as a catalyst.

General DescriptionNeedles or yellow crystalline solid.