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2-Chloro-2-nitropropane

HCID 11673
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
594-71-8
Standard SMILES
CC(C)(Cl)[N+](=O)[O-]
InChIKey
JQYFSFNSNVRUPY-UHFFFAOYSA-N
Molecular formula
C3H6ClNO2
Average molar mass
123.54 g/mol
Monoisotopic mass
123.0087061

Overview

2-chloro-2-nitropropane is a clear colorless to slightly yellow liquid. (NTP, 1992)

Names & identifiers

Preferred name
2-Chloro-2-nitropropane
IUPAC
2-chloro-2-nitropropane
English name
2-Chloro-2-nitropropane
Molecular formula
C3H6ClNO2
Molecular weight
123.54

Names & synonyms

2-CHLORO-2-NITROPROPANE594-71-8Propane, 2-chloro-2-nitro-2-chloro-2-nitro-propaneDTXSID702479847BO4I4HL2NSC-3642CCRIS 5998HSDB 1407NSC 3642EINECS 209-853-5UNII-47BO4I4HL2
Show more names
2-chloro-2-nitro-propan2-Nitro-2-chloropropane
AI3-15635NSC3642WLN: WNXG1&1MLS002454363CHEMBL442666DTXCID704798SCHEMBL6703204CHEBI:229348

Database identifiers

CAS
594-71-8
PubChem CID
11673
DTXSID
DTXSID7024798
ChEMBL
CHEMBL442666
ChEBI
CHEBI:229348
UNII
47BO4I4HL2
EC Number
209-853-5
Nikkaji
J2.708A

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
45.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
7
Formal charge
0
Complexity
85.4

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitros, Aliphatic
SpringerMaterials PropertiesDielectric constant
Density · 2 items

1.197 at 68 °F (NTP, 1992) - Denser than water; will sink

1.230 g/cu cm @ 19 °C

Color/FormLIQUID
Solubility · 4 items

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

SOL IN OILS; INSOL IN POTASSIUM HYDROXIDE

SOL IN ALCOHOL, ETHER, CARBON TETRACHLORIDE, GLYCEROL

0.5 ML SOL IN 100 ML WATER @ 20 °C

Flash Point · 3 items

135 °F (NTP, 1992)

57 °C

135 °F (57 °C) (OPEN CUP)

Boiling Point · 3 items

273 °F at 760 mmHg (Decomposes) (NTP, 1992)

134 °C (DECOMPOSES)

Boiling point = 57 °C @ 50 mm Hg

Vapor Density · 2 items

4.26 (NTP, 1992) - Heavier than air; will sink (Relative to Air)

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P351+P338, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
DOT LabelFlammable Liquid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Fire PotentialMODERATE, VIA HEAT, FLAME & OXIDIZERS.
Health HazardsSYMPTOMS: Symptoms following exposure to this compound may include eye irritation and central nervous system depression.
Hazards Summary · 1 item

Highly poisonous via oral, inhalation, or dermal routes; Toxicity expected to be similar to that of 1-chloro-1-nitropropane; At lethal doses, animals have acute pulmonary edema, and jaundice reported in animal that survived for 8 days after a lethal dose; [HSDB] Acts as general anesthetic in lethal dose inhalation studies of mice; [RTECS] May cause eye irritation and CNS depression; [CAMEO] An eye irritant; May cause skin sensitization based on QSAR modeling; Harmful by ingestion, inhalation, or skin absorption; [Aldrich MSDS] See 1-Chloro-1-nitropropane.

Reactive Group

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPropane, 2-chloro-2-nitro-: ACTIVE

Applications

General DescriptionClear colorless to slightly yellow liquid.

Upstream & downstream products

Downstream products

Diethyl isopropylidenemalonatetert-butyl 3-methyl-2-butenoate

Suppliers3 total

陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]

Related reactions

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes

4.3 (AIR= 1)

Vapor Pressure · 3 items

22.3 mmHg at 77 °F (NTP, 1992)

8.5 [mmHg]

8.5 MM HG @ 25 °C

Refractive IndexINDEX OF REFRACTION: 1.4378 @ 19 °C/D
Physical Description · 2 items

2-chloro-2-nitropropane is a clear colorless to slightly yellow liquid. (NTP, 1992)

Colorless to slightly yellow liquid; [CAMEO]

Other Experimental Properties · 2 items

SLIGHT DECOMPOSITION @ 57 °C @ 50 MM HG

CONVERSION UNITS: 1 PPM= 5.05 MG/CU M; 1 MG/L= 198 PPM

Physicochemical properties

Melting point
-21.5 °C · -21.5°C
Boiling point
132 °C · 132 °C
Density
1.2 · 1.2000
refractive index
1.4378 · 1.4378 (estimate)
Flash point
37 ° · 37°
Stability
Stable, but unstable if heated rapidly. Combustible. Incompatible with strong oxidizing agents, powdered aluminium, potassium.
EWG's Food Scores
1 · 1
FDA UNII
47 BO4I4HL2 · 47BO4I4HL2
EPA Substance Registry System
2 · 2-Chloro-2-nitropropane (594-71-8)
Symbol(GHS)
7 · GHS07,GHS02
Signal word
Warning
Hazard statements
302 · H302-H226-H319
Precautionary statements
264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
RIDADR
1993 · UN1993
TSCA
TSCA listed
HazardClass
3 · 3
Hazardous Substances Data
594 · 594-71-8(Hazardous Substances Data)
Limited Quantities
5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Halogenated Organic Compounds
Reactivity AlertsHighly Flammable
Reactivity Profile2-CHLORO-2-NITROPROPANE is incompatible with aluminum powder, potassium, carbon tetrachloride+benzoyl peroxide, and sodium. (NTP, 1992). This compound is stable under normal laboratory conditions, but it is unstable when heated rapidly.
Air and Water ReactionsHighly flammable. Insoluble in water.
NFPA Hazard Classification · 3 items

0 - Materials that, under emergency conditions, would offer no hazard beyond that of ordinary combustible materials.

2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.

3 - Materials that in themselves are capable of detonation or explosive decomposition or explosive reaction but that require a strong initiating source or must be heated under confinement before initiation.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

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 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.

Disposal Methods · 1 item

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
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.

Toxicology

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Human Toxicity Excerpts · 2 items

ALTHOUGH...2-CHLORO-2-NITROPROPANE /HAS/ NOT BEEN STUDIED IN DETAIL, IT WOULD BE EXPECTED THAT...INHALATION TOXICITY WOULD BE QUALITATIVELY & QUANTITATIVELY SIMILAR TO 1-CHLORO-1-NITROPROPANE. NO HUMAN EXPERIENCE HAS BEEN RECORDED.

SUMMARY TOXICITY STATEMENT; ACUTE= HIGH VIA ORAL, INHALATION & SUBCUTANEOUS ROUTES. HIGH= CAPABLE OF CAUSING DEATH OR PERMANENT INJURY DUE TO EXPOSURES OF NORMAL USE; INCAPACITATING & POISONOUS.

Non-Human Toxicity Excerpts · 3 items

SYMPTOMS OF INTOXICATION: ...SIMILAR TO THOSE CAUSED BY SIMPLE NITROPARAFFINS EXCEPT...WEAKNESS & DEPRESSION WERE MORE MARKED THAN INCOORDINATION. ANIMALS... DIED...WITHIN 24 HR WITH EVIDENCE OF PULMONARY EDEMA. ONE WHICH SURVIVED 8 DAYS WAS DEEPLY JAUNDICED & SHOWED OTHER SIGNS OF HEPATITIS.

CONGESTION OF INTESTINAL TRACT, WITH DIARRHEA, WAS MORE MARKED THAN WITH SIMPLE NITROPARAFFINS. LUNG DAMAGE, WITH VARYING DEGREES OF ACUTE EDEMA... PRESENT WITH ORAL ADMIN...MAY HAVE BEEN DUE TO EXCRETION OF THE WHOLE OR PARTLY DECOMPOSED MOLECULE THROUGH LUNGS.

...2-CHLORO-2-NITROPROPANE IS THE LEAST TOXIC FOR RABBITS.../COMPARED WITH 1-CHLORO-1-NITROETHANE, 1,1-DICHLORO-1-NITROETHANE, 1-CHLORO-1-NITROPROPANE/.

Toxicity DataLC50 (mice) = 55,000 mg/m3

Safety data

tsca
TSCA listed
ridadr
UN1993
Signal word
Warning
Symbol(GHS)
GHS07,GHS02
hazard_class
3
Hazard statements
H302-H226-H319
Limited Quantities
5.0 L (1.3 gallons) (liquid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements
P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Hazardous Substances Data
594-71-8(Hazardous Substances Data)