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1-Chlorooctane

HCID 8142
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基本情報名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
111-85-3
標準SMILES
CCCCCCCCCl
InChIKey
CNDHHGUSRIZDSL-UHFFFAOYSA-N
分子式
C8H17Cl
平均分子量
148.67 g/mol
単同位体質量
148.1018782

名称と識別子

優先名称
1-Chlorooctane
IUPAC
1-chlorooctane
英語名
Octylchloride
分子式
C8H17Cl
分子量
148.67

名称と別名

1-CHLOROOCTANE111-85-3Octyl chloriden-Octyl chlorideOctane, 1-chloro-Capryl chloride1-Octyl chlorideDTXSID0021543HSDB 5551NSC 5406NSC-5406EINECS 203-915-5
名称をさらに表示
E1047328LO1-CHLOROOCTANE [HSDB]DTXCID501543EC 203-915-5nOctyl chloride1Octyl chlorideOctane, 1chloroRefChem:431503

データベース識別子

CAS
111-85-3、57214-71-8
PubChem CID
8142
DTXSID
DTXSID0021543
ChEMBL
CHEMBL158445
UNII
E1047328LO
EC Number
203-915-5
Nikkaji
J1.990I

物性

構造計算による物性

XLogP
4.7
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
6
重原子数
9
形式電荷
0
複雑度
43.8

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated
SpringerMaterials PropertiesBoiling point
LogP · 2 件

Log P= 4.73

4.73

Density0.8738 @ 20 °C/4 °C
Color/FormCOLORLESS LIQUID
Solubility · 2 件

INSOL IN WATER; VERY SOL IN ALCOHOL, ETHER; SLIGHTLY SOLUBLE IN CARBON TETRACHLORIDE

SOL IN MOST ORG SOLVENTS

Flash Point · 2 件

70 °C

158 °F

Boiling Point181.5 °C @ 760 MM HG
Melting Point-57.8 °C
Vapor Pressure · 2 件

0.95 [mmHg]

0.95 mm Hg at 25 °C

Surface Tension27.65 dyne/cm at 20 °C
Refractive Index

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

Danger

H304 (56.6%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

P273, P301+P316, P331, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 198 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H227: Combustible liquid [Warning Flammable liquids]

危険有害性情報

Regulatory Information · 4 件

Chemical: Octane, 1-chloro-

Octane, 1-chloro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octane, 1-chloro- 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)

REACH registered substance: 1-chlorooctane (EC: 203-915-5)

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

Other Safety InformationIMAP assessments - Octane, 1-chloro-: Human health tier I assessment
Hazards SummaryEmergency medical treatment: see Hydrocarbons; [HSDB] An irritant; [MSDSonline]
DOT Hazard Classification · 2 件

1-Chlorooctane

Marine pollutant

Hazard Classes and Categories · 2 件

Asp. Tox. 1 (56.6%)

Flammable liquids - Category 4

安全と保護具

Disposal Methods · 1 件

化学と産業

用途と製造

Uses · 6 件

Used to make organometallics, as an alkylating agent in organic synthesis, and as a stabilizer for dibutylmagnesium; [HSDB]

CHEMICAL INT; IN MFR OF ORGANOMETALLICS

CHEM INT FOR OCTYLDIALKYLAMINES & OCTYL QUATERNARY AMINES

ALKYLATING AGENT IN ORG SYNTH

Used as a chemical intermediate for the synthesis of dimethyldioctylammonium chloride; tetra-n-octyltin.

1-Chlorooctane is used as a stabilizer for dibutylmagnesium (or n-butyl-sec-butylmagnesium).

U.S. Production · 3 件

2023: 58,520 lb

(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS

(1981) PROBABLY GREATER THAN 4.54X10+6 GRAMS

Industry UsesIntermediate
Methods of Manufacturingn-Octanol + hydrogen chloride, anhydrous (alcohol chlorination)
Formulations/PreparationsCommercial products have 95% C8 content.
General Manufacturing Information · 3 件

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Octane, 1-chloro-: ACTIVE

CMPD CONTAINING THE MONO- OR DICHLOROHYDROCARBONS AS ACTIVE INGREDIENTS ARE EFFECTIVE IN CONTROLLING COCCIDIOSIS IN DOMESTIC FOWLS. THUS, 1-CHLOROOCTANE 70 AND SURFACTANTS 30 PARTS WERE MIXED TO GIVE AN EMULSION PREPN. PREPN WAS DILUTED TO 40-100-FOLD & APPLIED TO CHICKEN HOUSES.

関連反応

40 件
反応記録を作成
HRID 2535 の反応式
HRID 2535反応物としてuspto-grants-1998_03
HRID 26171 の反応式
HRID 26171反応物としてuspto-grants-1979_04
HRID 26172 の反応式
HRID 26172反応物としてuspto-grants-1979_04
HRID 46588 の反応式
HRID 46588反応物としてuspto-grants-1979_11
HRID 52765 の反応式
HRID 52765反応物としてuspto-grants-1997_04
HRID 96158 の反応式
HRID 96158反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 120782 の反応式
HRID 120782生成物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 154103 の反応式
HRID 154103反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
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化合物ノート

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INDEX OF REFRACTION: 1.4305 @ 20 °C/D

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.

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 8900(SRC), determined from a measured log Kow(2) and a recommended regression-derived equation(3), indicates that 1-chlorooctane will be immobile in soil(SRC). Volatilization of 1-chlorooctane may be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 6.0X10-2 atm-cu m/mole(SRC), using a fragment constant estimation method(4). The rate of this process may be attenuated based on the Koc value estimated for this compound(SRC). Volatilization from dry soil surfaces(SRC) is expected based on a measured vapor pressure of 0.95 mm Hg(5). Based on limited data, 1-chlorooctane is expected to readily biodegrade in soil under aerobic conditions(SRC). In an aerobic aqueous screening test, 1-chlorooctane, incubated with a sludge inoculum, reached 74-81% of the theoretical BOD in 4 weeks(6).

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 4.73(SRC), determined from a measured log Kow(2,SRC) and a recommended regression-derived equation(1), indicates that 1-chlorooctane should adsorb to suspended solids and sediment in water(SRC). 1-Chlorooctane may volatilize from water surfaces(1,SRC) based on an estimated Henry's Law constant of 6.0X10-2 atm-cu m/mole(SRC), developed using a fragment constant estimation method(3). Estimated half-lives for a model river and model lake are 4 hours and 5 days, respectively(1,SRC). Adsorption to sediment and particulate matter may attenuate the rate of this process(SRC). According to a classification scheme(4), an estimated BCF value of 2300(1,SRC), from a measured log Kow(2), suggests that bioconcentration in aquatic organisms is very high(SRC). Based on limited data, 1-chlorooctane is expected to readily biodegrade in water under aerobic conditions(SRC). In an aerobic aqueous screening test, 1-chlorooctane, incubated with a sludge inoculum, reached 74-81% of the theoretical BOD in 4 weeks(5).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-chlorooctane, which has a measured vapor pressure of 0.95 mm Hg at 25 °C(2), will exist solely as a vapor in the ambient atmosphere. Vapor-phase 1-chlorooctane 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 about 2 days(3,SRC).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Soil Adsorption/Mobility · 1 件

The Koc of 1-chlorooctane is estimated as approximately 8900(SRC), using a measured log Kow of 4.73(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 1-chlorooctane will be immobile in soil(SRC).

Human Toxicity Excerpts · 5 件

LIQUID FRACTIONS ARE...CENTRAL NERVOUS DEPRESSANTS WHEN ABSORBED FROM ALIMENTARY TRACT, OR SEVERE PULMONARY IRRITANTS WHEN ASPIRATED. /ALIPHATIC HYDROCARBONS/

LIQUIDS, AS FAT SOLVENTS, EXTRACT SEBUM FROM SKIN LEAVING DRY IRRITATED SURFACE PRONE TO CRACKING & BACTERIAL INFECTION. /ALIPHATIC HYDROCARBONS/

A. ACUTE POISONING: (FROM INHALATION OR INGESTION). NAUSEA, VOMITING, COUGH, & PULMONARY...EDEMA, BLOODY SPUTUM, & BRONCHIAL PNEUMONIA WITH FEVER & COUGH. PNEUMOTHORAX & EMPHYSEMA MAY COMPLICATE RECOVERY. /ALIPHATIC HYDROCARBONS/

IF LARGE AMT (OVER 1 ML/KG) IS INGESTED & RETAINED, SYMPTOMS...INCL...SLOW & SHALLOW RESPIRATION, UNCONSCIOUSNESS, & CONVULSIONS. VENTRICULAR FIBRILLATION CAN OCCUR AFTER INGESTION OR INHALATION. /ALIPHATIC HYDROCARBONS/

B. CHRONIC POISONING: (FROM INHALATION) DIZZINESS, WEAKNESS, WT LOSS, ANEMIA, NERVOUSNESS, PAINS IN LIMBS, PERIPHERAL NUMBNESS, & PARESTHESIAS. /ALIPHATIC HYDROCARBONS/

Artificial Pollution Sources · 1 件

1-Chlorooctane's production and use in the manufacture of organometallics, as a chemical intermediate(1), and as a stabilizer(2) may result in its release to the environment through various waste streams(SRC). 1-Chlorooctane is formed during the chlorination process in the treatment of drinking water(3).

Environmental Biodegradation · 1 件

In an aerobic aqueous screening test, 1-chlorooctane at 100 mg/l was incubated with a sludge inoculum; 74-81% of the theoretical BOD was measured at 4 weeks(1). 1-Chlorooctane at 1 mg/l was readily biodegraded by a sludge inoculum with the utilization of 900 ug/L oxygen within 1.7 days; complete degradation was reported in 3 days with the formation of a metabolite containing a carbonyl oxygen(2). A pure culture of Corynebacterium sp. was shown to degrade 1-chlorooctane(3).

Environmental Bioconcentration · 1 件

An estimated BCF value of 2300 was calculated for 1-chlorooctane(SRC), using a measured log Kow of 4.73(1) and a recommended regression-derived equation(2). According to a classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms is very high(SRC).

Volatilization from Water/Soil · 1 件

The Henry's Law constant for 1-chlorooctane is estimated as 6.0X10-2 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 1-chlorooctane will volatilize rapidly from water surfaces(2,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 4 hours(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 5 days(2,SRC). The rate of this process may be attenuated somewhat by adsorption to suspended solids and sediment based on the Koc value estimated for this compound(SRC). 1-Chlorooctane's values for vapor pressure, 0.95 mm Hg(3) and Henry's Law constant(1,SRC) indicate that volatilization from dry and moist soil surfaces may occur(SRC).

Non-Human Toxicity ExcerptsEXTREMELY HIGH LEVELS OF /C5 TO C8 HYDROCARBON VAPOR/...MAY PRODUCE DEATH IN EXPERIMENTAL ANIMALS... /ALIPHATIC HYDROCARBONS/
Environmental Abiotic Degradation · 1 件

The rate constant for the vapor-phase reaction of 1-chlorooctane with photochemically-produced hydroxyl radicals has been estimated as 7.8X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 2 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC).

Probable Routes of Human Exposure · 1 件

NIOSH (NOES Survey 1981-1983) has statistically estimated that 28 workers are potentially exposed to 1-chlorooctane in the USA(1). Occupational exposure may be through inhalation and dermal contact with this compound at workplaces where 1-chlorooctane is produced or used. The general population will be exposed to 1-chlorooctane via ingestion of drinking water and dermal contact with vapors, water, and other products containing 1-chlorooctane(SRC).

Environmental Water Concentrations · 2 件

SURFACE WATER: 1-Chlorooctane was detected in the water of the Black Warrior River in Tuscaloosa, AL at unreported concentrations(1).

DRINKING WATER: 1-Chlorooctane was detected in drinking water at an unreported location and concentration(1). Drinking water sampled from the District of Columbia water supply contained 1-chlorooctane at 0.001 ppm(2).