1-Nitropropane

HCID 7903CAS 108-03-2

Basic information

Standard SMILES
CCC[N+](=O)[O-]
InChIKey
JSZOAYXJRCEYSX-UHFFFAOYSA-N
Molecular formula
C3H7NO2
Average molar mass
89.09 g/mol
Monoisotopic mass
89.04767846

Overview

1-nitropropane appears as a colorless oily flammable liquid. Density about the same as water. Vapors much heavier than air. Vapors may irritate skin, eyes and mucous membranes. Toxic oxides of nitrogen are released during combustion. Used as a propellant and as a solvent.

Names & identifiers

Preferred name
1-Nitropropane
IUPAC
1-nitropropane
English name
1-Nitropropane
Molecular formula
C3H7NO2
Molecular weight
89.09

Names & synonyms

1-NITROPROPANE108-03-2Propane, 1-nitro-DTXSID1020980NSC-636339W305OW99DTXCID50980CHEBI:76261RefChem:76597203-544-9Nitropropane1-nitro-propane
Show more names
1-NPai3-02264n-C3H7NO21-Nitropro1-NitropanNiPar S-101-nitro-propanN-NitropropanePropane,1-nitro-
MFCD00007407Propane, nitro-Nitropropane, 1-CAS-108-03-2CCRIS 1329HSDB 2526NSC 6363EINECS 203-544-9

Database identifiers

CAS
108-03-2、25322-01-4
PubChem CID
7903
DTXSID
DTXSID1020980
ChEMBL
CHEMBL1449933
ChEBI
CHEBI:76261
UNII
39W305OW99
EC Number
203-544-9
Nikkaji
J2.413I

Properties

Computed structural properties

XLogP
0.9
Topological polar surface area
45.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
6

Experimental & physicochemical properties

Chemical Classes · 2 items

Nitrogen Compounds -> Nitros, Aliphatic

Flammable agents - 3rd degree

pHpH = 6.0 for a 0.01 M aqueous solution at 25 °C
SpringerMaterials PropertiesBoiling point
LogPlog Kow = 0.87
Odor · 2 items

Somewhat disagreeable odor

Mild, fruity odor

Density · 6 items

0.9934 at 77 °F (USCG, 1999) - Less dense than water; will float

0.9961 g/cu cm at 25 °C

Relative density (water = 1): 0.99

1

0.9961 @25 °C

1.00

Physicochemical properties

Melting point
-108 °C · -108 °C
Boiling point
132 °C · 132 °C
Density
0.998 g/mL · 0.998 g/mL at 25 °C(lit.)
vapor density
3.1 · 3.1 (vs air)
vapor pressure
7.5 mm · 7.5 mm Hg ( 20 °C)
refractive index
20 · n20/D 1.401(lit.)

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Danger

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

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P316, P317, P321, P330, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 5 items

Chemical: Propane, 1-nitro-

Propane, 1-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propane, 1-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 20-09-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/11705

Propane, 1-nitro-: HSNO Approval: HSR001078 Approved with controls

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelFlammable Liquid
Fire Hazards · 2 items

Special Hazards of Combustion Products: Combustion products include toxic oxides of nitrogen along with carbon monoxide.

Flammable. Above 36 °C explosive vapour/air mixtures may be formed.

Fire Potential · 2 items

Flammable, moderate fire risk ... .

Very dangerous fire hazard when exposed to heat, open flame or oxidizers.

Health Hazards · 1 item

Inhalation causes headache, dizziness, nausea, vomiting, diarrhea, restlessness, muscular uncoordination and irritation of the respiratory tract. Contact causes irritation of the eyes and skin. Ingestion may cause headache, dizziness, nausea, vomiting, restlessness and muscular uncoordination. (USCG, 1999)

Hazards Summary · 1 item

A hepatotoxin in animals after oral administration or inhalation; [ACGIH] An eye and respiratory tract irritant; [ICSC] Volunteers tolerated 100 ppm for 8 hours; 150 ppm caused irritation of the nose and throat; A weak inducer of methemoglobinemia; [CHEMINFO] Causes CNS depression and anesthesia in lethal concentration animal studies; [ChemIDplus] See 2-Nitropropane.

Safety & protection

Fire Fighting · 2 items

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

Use powder, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 items

Fresh air, rest. Refer for medical attention.

Remove contaminated clothes. Rinse and then wash skin with water and soap.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention .

First Aid · 2 items

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.

(General first aid procedures)

Safe StorageFireproof. Separated from strong oxidants and strong bases.
Exposure Control and Personal Protection2.0 [ppm]
Fire Fighting Procedures · 4 items

Use water spray, dry chemical, or carbon dioxide. Use water spray to keep fire-exposed containers cool. Fight fire from protected location or maximum possible distance. / Nitropropanes/

To fight fire, use alcohol foam, CO2, dry chemical, water spray.

Alcohol foam. Water may be ineffective.

Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Advice for firefighters: Wear self-contained breathing apparatus for firefighting if necessary. Further information: Use water spray to cool unopened containers.

Toxicology

Target OrgansEyes, central nervous system, liver, kidneys
Environmental Fate · 3 items

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 36(SRC), determined from a structure estimation method(2), indicates that 1-nitropropane is expected to have very high mobility(SRC). The pKa of 1-nitropropane is 8.98(3), indicating that this compound will exist partially in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4). Volatilization of 1-nitropropane from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 8.7X10-5 atm-cu m/mole(3). 1-Nitropropane is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 10.1 mm Hg at 25 °C(5). Using the Closed Bottle test, 45% degradation in 4 weeks using an activated sludge inoculum(6) suggests that biodegradation may be an important environmental fate process in soil(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 36(SRC), determined from a structure estimation method(2), indicates that 1-nitropropane is not expected to adsorb to suspended solids and sediment(SRC). Volatilization of the neutral species from water surfaces is expected(3) based upon a Henry's Law constant of 8.70X10-5 atm-cu m/mole(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 12 hrs and 7 days, respectively(SRC). A pKa of 8.98(5) indicates 1-nitropropane will exist partially in the anion form at pH values of 5 to 9 and, therefore, volatilization from water surfaces is not expected to be an important fate process for the ionized species(SRC). According to a classification scheme(6), a BCF of 1.3(7) indicates that bioconcentration in aquatic organisms is low(SRC). Using the Closed Bottle test, 45% degradation in 4 weeks using an activated sludge inoculum(7) suggests that biodegradation may be an important environmental fate process in water(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-nitropropane, which has a vapor pressure of 10.1 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1-nitropropane is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 37 days(SRC), calculated from its rate constant of 4.40X10-13 cu cm/molecule-sec at 25 °C(3). 1-Nitropropane does not contain chromophores that absorb at wavelengths >290 nm(4) and, therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC).

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Exposure Routes · 2 items

The substance can be absorbed into the body by inhalation and by ingestion.

inhalation, ingestion, skin and/or eye contact

Toxicity Summary · 1 item

IDENTIFICATION AND USE: 1-Nitropropane (1-NP) is a colorless liquid. 1-NP is used as a rocket propellant, gasoline additive, and in chemical syntheses. HUMAN STUDIES: Anorexia, nausea, vomiting, and intermittent diarrhea and headaches occurred in men exposed at 20 to 45 ppm of 1-NP during a dipping processes. Additionally, human exposure to 1-NP concentrations exceeding 100 ppm reportedly causes eye irritation in humans. ANIMAL STUDIES: Exposures at 5,000 ppm of 1-NP for 3 hr killed rabbits and guinea pigs. However, concentration of 10,000 ppm for 1 hr was not lethal. Signs of 1-NP exposure included conjunctival irritation, lacrimation, slow respiration with some rales, incoordination, ataxia, and weakness. Rats treated with 1-NP at 1 mmol/kg bw three times per week for 16 weeks had only slightly reduced body weight, and after 26 weeks (termination of treatment), they regained their body weight. One benign liver tumor was observed in these rats. Hepatotoxic symptoms were also observed. There have been numerous studies on the mutagenic activity of 1-NP in Salmonella typhimurium (Ames test). 1-NP was not mutagenic in multiple strains of S. typhimurium with or without the addition of various microsomal metabolic activating systems. The effects of DNA repair synthesis were also studied in numerous mammalian cell lines derived from humans, mice, hamsters, and rats, but 1-NP was not active. An additional study examined liver cell lines that possess cytochrome P450 metabolic capability versus V79 cells that lack this capability. 1-NP was completely inactive in the liver cell lines but did induce mutations and micronuclei in V79 cells.

Signs and Symptoms · 4 items

Headache. Nausea. Vomiting.

Redness.

Further see Inhalation.

irritation eyes; headache, nausea, vomiting, diarrhea; In Animals: liver, kidney damage

Regulatory information

TSCA Requirements · 2 items

Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, exposure, and use to EPA as cited in the preamble in 51 FR 41329. Effective date: 1/26/94; Reporting date: 3/28/94.

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. 1-Nitropropane is included on this list. Effective date: 1/26/94; Sunset date: 6/30/98.

Atmospheric Standards · 1 item

This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Nitropropane is produced, as an intermediate or a final product, by process units covered under this subpart. /Nitropropane/

Safety data

OEB
A
OEL
TWA: 25 ppm (90 mg/m3)
PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
1
IDLA
1,000 ppm
tsca
TSCA listed

Chemistry & industry

Pharmacology

Metabolism/Metabolites · 2 items

It can be absorbed by GI tract and by lungs, and excretion takes place in urine in form of nitrate, oxidized from the nitrite ions which are the product of its metabolism, and part expired unchanged.

1-Nitropropane is a substrate for the liver microsomal cytochrome P-450 dependent mixed-function oxidase system. Oxidative denitrification of 1-nitropropane by phenobarbital-induced rat microsomes occurred at a rate of 0.6 nmole/min/mg protein. This rate was much slower than for 2-nitropropane which was metabolized at 2.4 nmole/min/mg microsomal protein. The role of cytochrome P-450 system in vivo in 1-nitropropane metabolism is unknown. ...A small amount of a mercapturic acid metabolite /was isolated/ from the urine of rabbits dosed with 1-nitropropane.

Absorption, Distribution and Excretion · 1 item

It can be absorbed by GI tract and by lungs, and excretion takes place in urine in the form of the nitrate, oxidized from the nitrite ions which are the product of its metabolism, and part expired unchanged. There is no evidence of absorption from skin.

Uses & manufacturing

Uses · 6 items

Used in organic chemical synthesis and as a rocket propellant, gasoline additive, and solvent; [ACGIH] Used as a solvent for waxes, resins, lacquers, synthetic rubber, fats, oils, dyes, inks, and other organic materials; [HSDB]

Semiconductor Manufacturing [Category: Industry]

Solvent for cellulose acetate, vinyl resins, lacquers, synthetic rubbers, fats, oils, dyes, other organic materials; as intermediate, propellant.

Solvent, chemical synthesis, rocket propellant, gasoline additive.

... Synthesis of ethambutol, an antituberculosis drug. Relatively small quantities of 1-nitropropane are used in the preparation of biocides.

... use as thinner and solvent for cellulose compounds, lacquers, and dopes; in vinyl resins for industrial coatings and printing inks; in synthetic finish removers; and for oil and spirit-sol dyes of molded plastics; use as extraction solvent for purification, separation, recrystallization, and recovery for natural and synthetic resins, tars, coating materials, fats and oils; use as reaction medium in polymer technology, as a catalyst, initiator, and solvent; use in organic chemical synthesis ... .

U.S. Production · 6 items

2023: 13,007,397 lb

Propane, 1-nitro- is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).

(1986) >10 million - 50 million pounds

(1990) >10 million - 50 million pounds

(1994) >10 million - 50 million pounds

For more U.S. Production (Complete) data for 1-Nitropropane (7 total), please visit the HSDB record page.

Consumer UsesWetting agent (non-aqueous)
Industry UsesSolvent
Methods of Manufacturing · 3 items

Prepared by vapor-phase nitration of propane: Hass et al., United States of America patent 1967667 (1934 to Purdue Res. Found.) ... .

By reaction of propane with nitric acid under pressure.

... Produced by high-temperature vapor-phase nitration of propane. This process, which employs nitric acid as the nitrating agent, is based on a free radical reaction, in which the active species is the NO2 radical. This procedure produces a nitroalkane mixture rich in nitropropanes. The process is used by Angus Chemical Company for bulk production of nitromethane, nitroethane, 1-nitropropane, and 2-nitropropane. The reaction is carried out at 350 - 450 °C. At this temperature all participants in the reaction are gaseous. The reaction is fast but not too fast, so that good temperature control is still assured. The pressure is adjusted to 0.8 - 1.2 MPa, so that the reaction product leaving the reactor can be condensed without liquefying the hydrocarbon. ... Individual nitroalkanes are then obtained as pure products by fractional column distillation.

Formulations/PreparationsIndustrial grade
Applications · 4 items

Description1-Nitropropane (1-NP), a representative small nitro-alkane, is widely used as an industrial solvent and a fuel additive in automobiles and aircraft engines. The improvement effects of 1-NP on fuel combustion demonstrate that 1-NP served as an initiator can rapidly produce a large number of reactive radicals, which significantly increases the fuel conversion rate. In addition, among the small nitro-alkanes, the molecular structure of 1-NP endows it with a higher specific impulse. It provides the possibilities for its application as propellant in long-range rocket systems[1].

UsesSolvent for organic materials; propellant fuel; gasoline additive

UsesThe solvent of 1-Nitropropane is mainly used coatings, inks and separation processes.

UsesSolvent, chemical synthesis, rocket propellant, gasoline additive.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西(上海)生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

Additional notes

DefinitionChEBI: 1-nitropropane is a nitroalkane that is propane substituted at C-1 by a nitro group. It derives from a hydride of a propane.

Related reactions

107 records

Linked notes

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