1-アセチル-2-チオ尿素

Acetylthiourea

HCID 2723593

基本情報

CAS
591-08-2
標準SMILES
CC(=O)NC(N)=S
InChIKey
IPCRBOOJBPETMF-UHFFFAOYSA-N
分子式
C3H6N2OS
平均分子量
118.16 g/mol
単同位体質量
118.02008381

概要

1-acetyl-2-thiourea is a white crystalline solid. Noncombustible, but decomposes with heating.

名称と識別子

優先名称
Acetylthiourea
IUPAC
N-carbamothioylacetamide
現地名
1-アセチル-2-チオ尿素
英語名
N-ACETYLTHIOUREA
分子式
C3H6N2OS
分子量
118.16

名称と別名

N-AcetylthioureaAcetylthiourea591-08-21-Acetylthiourea1-ACETYL-2-THIOUREAAcetothioureaN-Acetyl-2-thioureaAcetamide, N-(aminothioxomethyl)-N-AcetylthiocarbamideAcetylthiocarbamideUrea, 1-acetyl-2-thio-Acetyl thiourea
名称をさらに表示
1-アセチル-2-チオ尿素アセチルチオ尿素1-(アセチル)チオ尿素1-アセチルチオ尿素N-アセチルチオ尿素1アセチル2チオ尿素1‐アセチル‐2‐チオ尿素1-アセチル-2-チオ尿素 STANDARDN-アセチルチオ尿素, 99+%1-アセチル-2-チオ尿素 Standard, 1000 µg/mL in AcetonitrileN-carbaMothioylacetaMideusafek-4890ACETYLTHOUREAN-Acetylthloureaacetyl-2-thiourea
USAF EK-4890N(Thiocarbamyl)acetamideZNZ5N1H713NSC-7597DTXSID4060446CHEBI:188350N-(AMINOTHIOXOMETHYL)ACETAMIDERefChem:428980

データベース識別子

CAS
591-08-2
PubChem CID
2723593
DTXSID
DTXSID4060446
ChEMBL
CHEMBL4524588
ChEBI
CHEBI:188350
UNII
ZNZ5N1H713
EC Number
209-699-9
Nikkaji
J2.688C

物性

構造計算による物性

XLogP
-0.1
極性表面積
87.2 Ų
水素結合供与体数
2
水素結合受容体数
2
回転可能結合数
0
重原子数
7

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Thiourea Compounds
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Color/FormPRISMS FROM WATER; RHOMBIC CRYSTALS FROM ALCOHOL
Solubility · 2 件

SOL IN DILUTE SODIUM HYDROXIDE, HOT WATER; SLIGHTLY SOL IN WATER, ETHER

Slightly soluble in water and ethyl ether; soluble in ethanol.

DecompositionWhen heated to decomposition it emits very toxic fumes of /nitrogen oxides and sulfur oxides/.
Melting Point · 2 件

329 to 336 °F (NTP, 1992)

165 °C

物理化学的性質

融点
165 · 165-169 °C(lit.)
比重(密度)
1.24 · 1.240 (estimate)
屈折率
1.7 · 1.7000 (estimate)
貯蔵温度
30 °C · Store below +30°C.
溶解性
12.8 g/リットル · 12.8g/リットル
外見
結晶性粉末

化学的性質

化学的特性white crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 57 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

1-Acetylthiourea: 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 LabelPoison
Fire HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Hazards SummaryAn irritant; [Alfa Aesar MSDS]
Reactive GroupAmides and Imides

安全と保護具

Fire Fighting · 1 件

This compound is not very flammable but any fire involving this compound may produce dangerous vapors. You should evacuate the area. All firefighters should wear full-body protective clothing and use self-contained breathing apparatuses. You should extinguish any fires involving this chemical with a dry chemical, carbon dioxide, foam, or halon extinguisher. (NTP, 1992)

First Aid · 1 件

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 件

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Disposal Methods · 2 件

Generators of waste (equal to or greater than 100 kg/mo) containing this contaminant, EPA hazardous waste number P002, must conform with USEPA regulations in storage, transportation, treatment and disposal of waste.

A potential candidate for liquid injection incineration at a temperature range of 650 to 1600 °C and a residence time of 0.1 to 2 seconds. A potential candidate for rotary kiln incineration at a temperature range of 820 to 1600 °C and residence times of seconds for liquids and gases, and hours for solids. A potential candidate for fluidized bed incineration at a temperature range of 450 to 980 °C and residence times of seconds for liquids and gases, and longer for solids.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter).

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 22(SRC), determined from a structure estimation method(2), indicates that 1-acetyl-2-thiourea is expected to have very high mobility in soil(SRC). Volatilization of 1-acetyl-2-thiourea from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.6X10-11 atm-cu m/mole(SRC), using a fragment constant estimation method(3). 1-Acetyl-2-thiourea is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 3.7X10-4 mm Hg(SRC), determined from a fragment constant method(4).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 22(SRC), determined from an estimation method(2), indicates that 1-acetyl-2-thiourea is not expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 2.6X10-11 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 3.2(SRC), from an estimated log Kow of -0.27(6), suggests the potential for bioconcentration in aquatic organisms is low.

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-acetyl-2-thiourea, which has an estimated vapor pressure of 3.7X10-4 mm Hg at 25 °C(2), is expected to exist solely in the vapor phase in the ambient atmosphere. Vapor-phase 1-acetyl-2-thiourea 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 10 hours(SRC), calculated from its rate constant of 3.8X10-11 cu cm/molecule-sec at 25 °C, determined using a structure estimation method(3). 1-Acetyl-2-thiourea (in a methanol solvent) absorbs UV light in the region between 290-330 nm(4); although the absorbance is relatively weak, there may be a potential for direct photolysis in the environment(SRC).

Soil Adsorption/Mobility · 1 件

Using a structure estimation method based on molecular connectivity indices(1), the Koc for 1-acetyl-2-thiourea can be estimated to be 22(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1-acetyl-2-thiourea is expected to have very high mobility in soil.

Human Toxicity Excerpts · 1 件

In the manufacture of rubber, irritant contact dermatitis may occur from a variety of acids, alkalis, detergents, and solvents used in the process. Allergic contact dermatitis occurs not infrequently and is almost always due to an organic accelerator or antioxidant. While the list of potential sensitizing accelerators and antioxidants is enormous, common allergens include ... thioureas. /Thioureas/

Artificial Pollution Sources1-Acetyl-2-thiourea is not manufactured or used as an end-product industrially in the USA.
Environmental Bioconcentration · 1 件

An estimated BCF of 3.2 was calculated for 1-acetyl-2-thiourea(SRC), using an estimated log Kow of -0.27(1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low.

Volatilization from Water/Soil · 1 件

The Henry's Law constant for 1-acetyl-2-thiourea is estimated as 2.6X10-11 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1-acetyl-2-thiourea is expected to be essentially nonvolatile(2). 1-Acetyl-2-thiourea is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 3.7X10-4 mm Hg(3).

法規制情報

RCRA Requirements · 1 件

P002; As stipulated in 40 CFR 261.33, when 1-acetyl-2-thiourea, as a commercial chemical product or manufacturing chemical intermediate or an off-specification commercial chemical product or a manufacturing chemical intermediate, becomes a waste, it must be managed according to federal and/or state hazardous waste regulations. Also defined as a hazardous waste is any container or inner liner used to hold this waste or any residue, contaminated soil, water, or other debris resulting from the cleanup of a spill, into water or on dry land, of this waste. Generators of small quantities of this waste may qualify for partial exclusion from hazardous waste regulations (40 CFR 261.5(e)).

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. Acetamide, N-(aminothioxomethyl)- is included on this list.

CERCLA Reportable Quantities · 1 件

Persons in charge of vessels or facilities are required to notify the National Response Center (NRC) immediately, when there is a release of this designated hazardous substance, in an amount equal to or greater than its reportable quantity of 1000 lb or 454 kg. The toll free number of the NRC is (800) 424-8802; In the Washington D.C. metropolitan area (202) 426-2675. The rule for determining when notification is required is stated in 40 CFR 302.4 (section IV. D.3.b).

安全データ

wgk
3
tsca
TSCA listed
rtecs
YR7700000
ridadr
UN 2811 6.1/PG 2
hs_code
2930909899
risk_code
25

化学と産業

用途と製造

UsesNot manufactured or used as an industrial end-product in the US; [HSDB] One manufacturer in the US (as of 1990); [EPA]
General Manufacturing Information · 2 件

Acetamide, N-(aminothioxomethyl)-: ACTIVE

1-Acetyl-2-thiourea is not manufactured or used as an end-product industrially in the USA.

応用分野

用途有機合成原料。

一般的な説明White crystalline solid. Noncombustible, but decomposes with heating.

調製方法

純化方法Recrystallise the thiourea from AcOH; the solid is washed with Et2O and dried in air then at 100o. [Zahradnik Collect Czech Chem Commun 24 3678 1959, Beilstein 3 IV 354.]

上流・下流製品情報

関連反応

41 件

化合物ノート

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