4-Nitro-m-xylene

HCID 6991CAS 89-87-2

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1ccc([N+](=O)[O-])c(C)c1
InChIKey: BBUPBICWUURTNP-UHFFFAOYSA-N
Molecular formula: C8H9NO2
Average molar mass: 151.16 g/mol
Monoisotopic mass: 151.06332853

Overview

1,3-dimethyl-4-nitrobenzene is a light yellow to amber liquid. (NTP, 1992)

Names & identifiers

Preferred name: 4-Nitro-m-xylene
IUPAC: 2,4-dimethyl-1-nitrobenzene
English name: 4-Nitro-1,3-dimethylbenzene
Molecular formula: C8H9NO2
Molecular weight: 151.16

Names & synonyms

4-NITRO-M-XYLENE2,4-Dimethyl-1-nitrobenzene1,3-Dimethyl-4-nitrobenzeneBenzene, 2,4-dimethyl-1-nitro-2,4-DimethylnitrobenzeneNSC 50661CCRIS 3120DTXSID2025135EINECS 201-947-4UNII-7EM84EUE057EM84EUE05NSC-50661

Show more names

Nitromxylenem-Nitroxylene4-Nitro-m-xylol2,4-Nitroxylenem-xylene,4-nitro-4-Nitro-1,3-xylol4-Nitro-1,3-xylene

DTXCID605135EC 201-947-4DIMETHYL-4-NITROBENZENE, 1,3-RefChem:100030201-947-4BBUPBICWUURTNP-UHFFFAOYSA-N89-87-24-Nitro-1,3-dimethylbenzene

Database identifiers

CAS: 89-87-2
PubChem CID: 6991
DTXSID: DTXSID2025135
ChEMBL: CHEMBL3182934
UNII: 7EM84EUE05
EC Number: 201-947-4
Nikkaji: J44.130I

Properties

Computed structural properties

XLogP: 2.7
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: 153

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Density1.135 at 59 °F (NTP, 1992) - Denser than water; will sink

Solubilityless than 1 mg/mL at 70 °F (NTP, 1992)

Flash Point225 °F (NTP, 1992)

Boiling Point459 to 462 °F at 760 mmHg (NTP, 1992)

Melting Point36 °F (NTP, 1992)

Physicochemical properties

Melting point: 7 · 7-9 °C(lit.)
Boiling point: 244 °C · 244 °C(lit.)
Density: 1.117 g/mL · 1.117 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.549(lit.)
Flash point: 225 °F · 225 °F
storage temp.: 30 °C · Store below +30°C.
form: Liquid
color: Clear yellow
Water Solubility: 133 mg/L · 133 mg/L (20 ºC)
BRN: 1865656 · 1865656
Henry's Law Constant: 3.9 · 3.9×10-1 mol/(m3Pa) at 25℃, Zhang et al. (2010)
Stability: Stable. Incompatible with strong bases, strong oxidizing agents.
InChI: 1S/C8H9NO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3
InChIKey: BBUPBICWUURTNP-UHFFFAOYSA-N
SMILES: Cc1ccc(c(C)c1)[N+]([O-])=O
CAS DataBase Reference: 89 · 89-87-2(CAS DataBase Reference)
FDA UNII: 7 EM84EUE05 · 7EM84EUE05
NIST Chemistry Reference: 2 · Benzene, 2,4-dimethyl-1-nitro-(89-87-2)
EPA Substance Registry System: 4 · 4-Nitro-m-xylene (89-87-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning
Hazard statements: 300 · H300+H310+H330-H311-H331-H302
Precautionary statements: 261 · P261-P280h-P304+P340-P311a-P501a-P260-P262-P264-P270-P271-P280-P284-P301+P310+P330-P302+P352+P310+P361+P364-P304+P340+P310-P403+P233-P405-P501
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,T
Risk Statements: 22 · 22-20/21/22-36/37/38-23/24/25
Safety Statements: 36 · 36/37-45-36/37/39-26-13
RIDADR: 1665 · UN 1665 6.1/PG 2
WGK Germany: 2 · 2
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 29042000 · 29042000
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (98.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 149 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Cease Manufacture Update: 14-12-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/12516

DOT LabelPoison

Fire HazardsThis chemical is combustible. (NTP, 1992)

Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eye, mucous membrane and upper respiratory tract and cyanosis. Similar chemicals cause methemoglobinemia.

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

Reactivity Profile1,3-DIMETHYL-4-NITROBENZENE is incompatible with strong oxidizing agents and strong bases (NTP, 1992).

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide, or Halon extinguisher. A water spray may also be used. (NTP, 1992)

First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:

Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
tsca: TSCA listed
ridadr: UN 1665 6.1/PG 2
hs_code: 29042000
risk_code: 22-20/21/22-36/37/38-23/24/25
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xn,T
safety_code: 36/37-45-36/37/39-26-13
hazard_class: 6.1
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: II
Hazard statements: H300+H310+H330-H311-H331-H302
REACH Registrations: Inactive
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2
Precautionary statements: P261-P280h-P304+P340-P311a-P501a-P260-P262-P264-P270-P271-P280-P284-P301+P310+P330-P302+P352+P310+P361+P364-P304+P340+P310-P403+P233-P405-P501