CAS 81-20-9 2,6-Dimethylnitrobenzene (HCID 6672)

Overview

1,3-dimethyl-2-nitrobenzene is a clear yellow liquid. (NTP, 1992)

Names & identifiers

Preferred name: 2,6-Dimethylnitrobenzene
IUPAC: 1,3-dimethyl-2-nitrobenzene
English name: 2,6-Dimethyl-1-nitrobenzene
Molecular formula: C8H9NO2
Molecular weight: 151.16

Names & synonyms

1,3-Dimethyl-2-nitrobenzene2-Nitro-m-xylene81-20-92,6-Dimethylnitrobenzenem-Xylene, 2-nitro-2-Nitro-1,3-dimethylbenzeneDTXSID7025134NSC-98112-NITRO-1,3-XYLENEDTXCID2051346G9386D931RefChem:88698

Show more names

2,6-Dimethy Nitrobenzenensc98111.3-DiMeth2-nitro-m-xylen2-Nitro-m-xylol2-Nitro-1,3-xylol

201-333-62,6-Dimethyl-1-nitrobenzeneBenzene, 1,3-dimethyl-2-nitro-1,3-dimethyl-2-nitro-benzeneMFCD00007181CAS-81-20-9CCRIS 3119NSC 9811

Database identifiers

CAS: 81-20-9
PubChem CID: 6672
DTXSID: DTXSID7025134
ChEMBL: CHEMBL1609131
UNII: 6G9386D931
EC Number: 201-333-6
Nikkaji: J54.461B

Properties

Computed structural properties

XLogP: 3
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

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Density · 2 items

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

1.112 @ 15°C

Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)

Flash Point190 °F (NTP, 1992)

Boiling Point · 2 items

437 °F at 744 mmHg (NTP, 1992)

226 °C @760 [mm Hg]

Melting Point57 to 61 °F (NTP, 1992)

Physicochemical properties

Melting point: 14 · 14-16 °C(lit.)
Boiling point: 225 °C744 · 225 °C744 mm Hg(lit.)
Density: 1.112 g/mL · 1.112 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.521(lit.)
Flash point: 190 °F · 190 °F
storage temp.: 30 °C · Store below +30°C.
solubility: Chloroform (Soluble), Methanol (Slightly)
form: liquid
color: White or Colorless to Yellow
Water Solubility: insoluble
BRN: 2046066 · 2046066
Stability: Stable. Incompatible with strong oxidizing agents.
InChI: 1S/C8H9NO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3
InChIKey: HDFQKJQEWGVKCQ-UHFFFAOYSA-N
SMILES: Cc1cccc(C)c1[N+]([O-])=O
CAS DataBase Reference: 81 · 81-20-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 6 G9386D931 · 6G9386D931
NIST Chemistry Reference: 1 · Benzene, 1,3-dimethyl-2-nitro-(81-20-9)
EPA Substance Registry System: 2 · 2-Nitro-m-xylene (81-20-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302-H411
Precautionary statements: 264 · P264-P270-P273-P301+P312-P391-P501
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: N,Xn,F,T,Xi
Risk Statements: 51 · 51/53-20/21-40-36/37/38-23/24/25-38-11
Safety Statements: 61 · 61-36/37-36-26-16-45-36/37/39-13-24-9
RIDADR: 1665 · UN 1665 6.1/PG 2
WGK Germany: 2 · 2
RTECS: 4686000 · ZE4686000
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
Toxicity: 50 ivn-mus: · LD50 ivn-mus: 45 mg/kg CSLNX* NX#00236
Limited Quantities: 100 ml · 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

This chemical does not meet GHS hazard criteria for 5.9% (3 of 51) of reports.

H411 (92.2%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory.

Hazard information

DOT LabelPoison

Fire HazardsThis chemical is 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-2-NITROBENZENE is incompatible with strong oxidizers and strong bases.

Air and Water ReactionsInsoluble in water.

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (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: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 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)]:

Protective Action Criteria (PAC) · 3 items

5.1 [mg/m3]

56 [mg/m3]

330 [mg/m3]

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, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 2
tsca: TSCA listed
rtecs: ZE4686000
ridadr: UN 1665 6.1/PG 2
hs_code: 29042000
Toxicity: LD50 ivn-mus: 45 mg/kg CSLNX* NX#00236
risk_code: 51/53-20/21-40-36/37/38-23/24/25-38-11
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: N,Xn,F,T,Xi
safety_code: 61-36/37-36-26-16-45-36/37/39-13-24-9
hazard_class: 6.1
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: II
Hazard statements: H302-H411
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2
Precautionary statements: P264-P270-P273-P301+P312-P391-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1,3-dimethyl-2-nitro-: ACTIVE

Applications

Uses2-Nitro-m-xylene is employed as a pharmaceutical intermediate in organic synthesis. It is also used in the preparation of Direct Violet 7 and solvent Red 26. Further, it is used in the petrochemical industry.

General DescriptionClear yellow liquid.