1-Chloropropane

HCID 10899CAS 26446-76-4

基本情報

標準SMILES
CCCCl
InChIKey
SNMVRZFUUCLYTO-UHFFFAOYSA-N
分子式
C3H7Cl
平均分子量
78.54 g/mol
単同位体質量
78.0236279

概要

1-chloropropane appears as a clear colorless liquid. Boiling point 46.6 °C. Flash point below 0 °F. Less dense than water and slightly soluble in water. Vapors are heavier than air. Irritant and narcotic.

名称と識別子

優先名称
1-Chloropropane
IUPAC
1-chloropropane
英語名
n-Propyl chloride
分子式
C3H7Cl
分子量
78.54068

名称と別名

1-CHLOROPROPANE540-54-5Propyl chlorideN-Propyl chloridePropane, 1-chloro-ChloropropaneTUV7462NWKDTXSID3051462RefChem:431509DTXCID708459208-749-7Propane, chloro-
名称をさらに表示
MFCD000009951-CHLORO-PROPANE26446-76-4n-propylchlorideHSDB 5681EINECS 208-749-7UN1278UNII-TUV7462NWK

データベース識別子

CAS
26446-76-4、540-54-5
PubChem CID
10899
DTXSID
DTXSID3051462
ChEMBL
CHEMBL15697
UNII
TUV7462NWK
EC Number
208-749-7
Nikkaji
J2.635B

物性

構造計算による物性

XLogP
2
極性表面積
0 Ų
水素結合供与体数
0
水素結合受容体数
0
回転可能結合数
1
重原子数
4

実験および物理化学的性質

Chemical Classes · 2 件

Other Classes -> Halogenated Aliphatics, Saturated

Flammable agents - 3rd degree

SpringerMaterials PropertiesCoriolis coupling
LogP · 2 件

log Kow = 2.04

2.04

OdorChloroform-like odor
Density · 2 件

0.892 (USCG, 1999) - Less dense than water; will float

0.8899 g/cu cm

Color/FormColorless liquid

物理化学的性質

融点
-122.8 °C · -122.8 °C
沸点
46.6 °C · 46.60 °C
比重(密度)
0.8899 g/cm3 · 0.8899 g/cm3

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H225: Highly Flammable liquid and vapor [Danger 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

H225 (100%): Highly Flammable liquid and vapor [Danger 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)

危険有害性情報

Regulatory Information · 4 件

Chemical: Propane, 1-chloro-

Status: Active Update: 18-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19672

1-Chloropropane: Does not have an individual approval but may be used under an appropriate group standard

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 · 3 件

Special Hazards of Combustion Products: Irritating vapors and toxic gases, such as hydrogen chloride and carbon monoxide, may be formed when involved in fire.

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Fire PotentialFlammable in the presence of a source of ignition when the temperature is above the flash point.
Health Hazards · 3 件

Exposure can cause irritation of eyes, nose and throat. May cause nausea, headache, and vomiting. High concentrations may have a narcotic effect. (USCG, 1999)

· May cause toxic effects if inhaled or absorbed through skin.

· May cause toxic effects if inhaled or absorbed through skin.

Hazards Summary · 1 件

Flammable liquid; [Hawley] Irritant and CNS depressant; External application to rabbit eyes scored 2 on a scale of 1-10 (10 being most severe) for degree of injury after 24 hours; Observations in 4-day inhalation study with rats include minor alveolar hemorrhage and focal necrosis of the liver; Emergency medical treatment: see Ethyl chloride. [HSDB] An eye, nose, and throat irritant; May cause CNS depression in high concentrations; [CAMEO]

安全と保護具

Fire FightingExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Accidental Release Measures · 4 件

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 3 件

Get medical attention.

General First Aid:

General First Aid:

Exposure Control and Personal Protection · 2 件

· Wear positive pressure self-contained breathing apparatus (SCBA).

· Wear positive pressure self-contained breathing apparatus (SCBA).

Fire Fighting Procedures · 3 件

Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Special protective equipment for firefighters: Wear self contained breathing apparatus for fire fighting if necessary.

Keep away from heat/sparks/open flame/hot surface. No smoking.

Use water spray to cool unopened containers.

Storage ConditionsKeep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Recommended storage temperature: 2 - 8 °C.

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 40(SRC), determined from a structure estimation method(2), indicates that 1-chloropropane is expected to have very high mobility in soil(SRC). Volatilization of 1-chloropropane from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 0.013 atm-cu m/mole(SRC) derived from a vapor pressure of 344 mm Hg(3) and water solubility of 2720 mg/L(4). 1-Chloropropane is expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC). Based on limited data, 1-chloropropane may be resistant to aerobic biodegradation in soil; using a sewage inoculum, 1.9% of the theoretical BOD was reached in 24 hours(5). Anaerobic dehalogenation has been shown to occur in anaerobic sediment studies(6). Some abiotic hydrolysis may occur in wet soils based on a measured hydrolysis half-life of 0.8 years in water at 25 °C(7).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 40(SRC), determined from a structure estimation method(2), indicates that 1-chloropropane is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 0.013 atm-cu m/mole(SRC), derived from a vapor pressure of 344 mm Hg(4) and water solubility of 2720 mg/L(5). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 2.7 hours and 3.5 days, respectively(SRC). According to a classification scheme(6), an estimated BCF of 10(SRC), from its log Kow of 2.04(7) and a regression-derived equation(2), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Based on limited data, 1-chloropropane may be resistant to aerobic biodegradation in soil; using a sewage inoculum, 1.9% of the theoretical BOD was reached in 24 hours(8). Anaerobic dehalogenation has been shown to occur in anaerobic sediment studies(9). 1-Chloropropane has a measured hydrolysis half-life of 0.8 years in water at 25 °C(10).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-chloropropane, which has a measured vapor pressure of 344 mm Hg at 25 °C(2), will exist solely as a vapor in the ambient atmosphere. Vapor-phase 1-chloropropane 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 15 days(SRC), calculated from its rate constant of 1.12X10-12 cu cm/molecule-sec at 25 °C(3).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Effluent ConcentrationsLandfill leachate which had been treated with chlorine contained 1-chloropropane at unreported concentrations(1).
Soil Adsorption/Mobility · 1 件

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1-chloropropane can be estimated to be 40(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1-chloropropane is expected to have very high mobility in soil.

TSCA Test Submissions · 2 件

1-Chloropropane (CAS# 540-54-5) was evaluated for acute oral toxicity. The test substance was administered to guinea pigs (sex and number not provided) at a dose level of 1.0 g/kg or 3.0 g/kg, which caused 100% survival and mortality, respectively. No further information was provided.

1-Chloropropane (CAS# 540-54-5) was evaluated for dermal irritation. The test substance was applied repeatedly to the ear and belly of a rabbit (sex and number not provided) which resulted in slight irritation at both sites. No further information was provided.

Natural Pollution Sources1-Chloropropane has been detected in lava gas and fumaroles from volcanoes in Japan and Italy(1).

法規制情報

TSCA Requirements · 1 件

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-Chloropropane is included on this list. Effective date: 6/1/87; Sunset date: 12/19/95.

Atmospheric Standards · 1 件

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. Propyl chloride is produced, as an intermediate or a final product, by process units covered under this subpart.

安全データ

注意喚起語
危険
危険有害性情報
コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H225

化学と産業

薬理情報

Metabolism/Metabolites · 1 件

... Hydroxypropylmercapturic acid /was found/ in the urine of rats injected subcutaneously with a 40% wt/vol solution of 1-chloropropane in arachis oil. ... Hepatic microsomes from phenobarbital induced rats produced a variety of metabolites: propene, 1,2-epoxypropane, 1,2-propandiol, propienic acid, and an unidentified species bound to protein.

用途と製造

Uses · 4 件

Used as a chemical intermediate for n-Propylamine; Has been studied for use as an anesthetic and parasiticidal drug; [HSDB]

No known current commercial production in the US; [HSDB]

Used as an intermediate in the production of the sweetner sodium 2-(4-methoxybenzoyl) benzoate (known as 23/46) for food and beverages, but had limited applicability.

CHEM INT FOR N-PROPYLAMINE (FORMER USE)

U.S. Production · 3 件

(1977) 4.5X10+8 G MIN-PROBABLY AS A BYPRODUCT

(1981) NO EVIDENCE OF COMMERCIAL PRODN IN U.S.

Production volumes for non-confidential chemicals reported under the Inventory Update Rule.[Table#5497]

Methods of Manufacturing · 2 件

Prepared from propyl alcohol and PCl3 in the presence of ZnCl2.

By reaction of n-propyl alcohol with hydrochloric acid in the presence of zinc chloride as a catalyst; believed to be a byproduct of the manufacture of other chlorinated C3 hydrocarbons

General Manufacturing Information · 3 件

Propane, 1-chloro-: ACTIVE

1-Chloropropane can be formed as an impurity in the production of allyl chloride and during the chlorination of allyl chloride

Propyl chloride has found little use in industry. It has been studied as an anesthetic and antiparasiticide.

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関連反応

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